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Acetonitrile structure
Acetonitrile structure

Acetonitrile

Iupac Name:acetonitrile
CAS No.: 75-05-8
Molecular Weight:41.05192
Modify Date.: 2022-11-11 17:04
Introduction:

In organic synthesis as starting material for acetophenone, alpha-naphthaleneacetic acid, thiamine, acetamidine. To remove tars, phenols, & coloring matter from petroleum hydrocarbons which are not soluble in acetonitrile. To extract fatty acids from fish liver oils & other animals & vegetable oils. Can be used to recrystallize steroids. As an indifferent medium in physicochemical investigations. Wherever a polar solvent having a rather high dielectric constant is required. As medium for promoting reactions involving ionization. As a solvent in non-aqueous titrations. As a nonaqueous solvent for inorganic salts.

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1. Names and Identifiers
1.1 Name
Acetonitrile
1.2 Synonyms

Acetonitril acetonitril(german,dutch) ACN CH3CN Cyanomethan EINECS 200-835-2 MFCD00001878 MOBILE PHASE ACETONITRILE NA 1648 R5, ACETONITRILE S4B, ACETONITRILE SOLVENT B, ACETONITRILE usafek-488

1.3 CAS No.
75-05-8
1.4 CID
6342
1.5 EINECS(EC#)
200-835-2
1.6 Molecular Formula
C2H3N (isomer)
1.7 Inchi
InChI=1S/C2H3N/c1-2-3/h1H3
1.8 InChkey
WEVYAHXRMPXWCK-UHFFFAOYSA-N
1.9 Canonical Smiles
CC#N
1.10 Isomers Smiles
CC#N
2. Properties
2.1 Density
0.7857
2.1 Melting point
-46℃
2.1 Boiling point
81-82℃
2.1 Refractive index
1.343-1.345
2.1 Flash Point
2℃
2.2 Precise Quality
41.02650
2.2 PSA
23.79000
2.2 logP
0.52988
2.2 Solubility
organic solvents: soluble(lit.)
2.3 Viscosity
0.35 cP at 20 °C
2.4 VaporDensity
1.41 (vs air)
2.5 Appearance
Clear liquid
2.6 Atmospheric OH Rate Constant
2.63e-14 cm3/molecule*sec
2.7 Storage
Acetonitrile should beused only in areas free of ignition sources, and quantities greater than 1 liter shouldbe stored in tightly sealed metal containers in areas separate from oxidizers.
2.8 Autoignition Temperature
975 °F (USCG, 1999)
2.9 Carcinogenicity
Under the conditions of these 2-year inhalation studies by NTP, there was equivocal evidenceof carcinogenic activity of acetonitrile in male F344/N ratsbased on marginally increased incidences of hepatocellularadenoma and carcinoma. There was no evidence of carcinogenicactivity of acetonitrile in female F344/N rats exposedto 100, 200, or 400 ppm. There was no evidence of carcinogenicactivity of acetonitrile in male or female B6C3F1 miceexposed to 50, 100, or 200 ppm. Exposure to acetonitrile byinhalation resulted in increased incidences of hepatic basophilicfoci in male rats and of squamous hyperplasia of theforestomach in male and female mice.
2.10 Chemical Properties
Acetonitrile (methyl cyanide), CH3CN, is a colorless liquid with a sweet, ethereal odor. It is completely miscible with water and its high dielectric strength and dipole moment make it an excellent solvent for both inorganic and organic compounds including polymers.
2.11 Physical Properties
Colorless liquid with an ether-like or pungent odor of vinegar. A detection odor thresholdconcentration of 1,950 mg/m3 (1,161 ppmv) was experimentally determined by Dravnieks (1974).An odor threshold concentration of 13 ppmv was reported by Nagata and Takeuchi (1990).
2.12 Color/Form
<10(APHA)
2.13 Corrosivity
Liquid acetonitrile will attack some forms of plastics, rubber, and coatings.
2.14 Decomposition
When heated to decomposition, emits highly toxic fumes of /cyanides and nitrogen oxides/.
2.15 Flammability and Explosibility
Acetonitrile is a flammable liquid (NFPA rating = 3), and its vapor can travel aconsiderable distance to an ignition source and "flash back." Acetonitrile vaporforms explosive mixtures with air at concentrations of 4 to 16% (by volume).Hazardous gases produced in a fire include hydrogen cyanide, carbon monoxide,carbon dioxide, and oxides of nitrogen. Carbon dioxide or dry chemicalextinguishers should be used for acetonitrile fires.
2.16 Heat of Combustion
31.03X10+6 J/kg at 25 °C
2.17 Heat of Vaporization
72.7X10+4 J/kg at 80 °C
2.18 HenrysLawConstant
3.45e-05 atm-m3/mole
2.19 Ionization Potential
12.20 eV
2.20 Odor
Aromatic ether-like odor detectable at 40 ppm
2.21 Odor Threshold
13ppm
2.22 pKa
25(at 25℃)
2.23 Water Solubility
Miscible AUTOIGNITION
2.24 Spectral Properties
Index of refraction: 1.33934 at 30 deg C/D
MAX ABSORPTION: 274 NM (LOG E= 2.7) UNDILUTED
Acetonitrile, 99%, exhibits its two strongest infra red absorption bands at wavelengths of 7.0 and 7.3 micrometers.
IR: 269 (Sadtler Research Laboratories Prism Collection)
UV: 4-2 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York)
1H NMR: 9154 (Sadtler Research Laboratories Spectral Collection)
MASS: 18850 (NIST/EPA/MSDC Mass SPectral Database 1990 version)
2.25 Stability
Stability Unstable. Incompatible with alkali metals, acids, bases, reducing agents and oxidizing agents. Highly flammable.
2.26 StorageTemp
Store at +5°C to +30°C.
2.27 Surface Tension
29.04 dynes/cm at 20 °C
3. Use and Manufacturing
3.1 Polymerization
A mixture of acetonitrile and sulfuric acid on heating (or self-heating) to 53 °C underwent an uncontrollable exothermic reaction to 160 °C in a few seconds. The presence of 28 mol% of sulfur trioxide reduces the initiation temperature to about 15 °C. Polymerization of the nitrile is suspected.
3.2 Potential Exposure
Acetonitrile is used as an extractant for animal and vegetable oils, as a solvent; particularly in the pharmaceutical industry, and as a chemical intermediate in pesticide manufacture; making batteries and rubber products. It is present in cigarette smoke
3.3 Shipping
UN1648 Acetonitrile, Hazard Class: 3; Labels: 3-Flammable liquid
3.4 Usage

In organic synthesis as starting material for acetophenone, alpha-naphthaleneacetic acid, thiamine, acetamidine. To remove tars, phenols, & coloring matter from petroleum hydrocarbons which are not soluble in acetonitrile. To extract fatty acids from fish liver oils & other animals & vegetable oils. Can be used to recrystallize steroids. As an indifferent medium in physicochemical investigations. Wherever a polar solvent having a rather high dielectric constant is required. As medium for promoting reactions involving ionization. As a solvent in non-aqueous titrations. As a nonaqueous solvent for inorganic salts.

4. Safety and Handling
4.1 Symbol
GHS02, GHS07
4.1 Hazard Codes
F
4.1 Signal Word
Danger
4.1 Risk Statements
R11;R20/21/22;R36
4.1 Safety Statements
S16;S36/37
4.1 Packing Group
II
4.1 Octanol/Water Partition Coefficient
log Kow = -0.34
4.2 Other Preventative Measures
Wear solvent-resistant protective gloves and clothing to prevent any reasonable probability of skin contact. Safety equipment suppliers/manufacturers can provide recommendations on the most protective glove/clothing material for your operation. Safety equipment manufacturers recommend butyl rubber and polyvinyl alcohol (PVA) as protective material. All protective clothing (suits, gloves, footwear, headgear) should be clean, available each day, and put on before work. Contact lenses should not be worn when working with this chemical. Wear splash-proof chemical goggles and face shield unless full facepiece respiratory protection is worn. Employees should wash immediately with soap when skin is wet or contaminated. Provide emergency showers and eyewash.
Respirators may be used when engineering and work practice controls are not technically feasible, when such controls are in the process of being installed, or when they fail and need to be supplemented. Respirators may also be used for operations which require entry into tanks or closed vessels, and in emergency situations. ... Clothing wet with liquid acetonitrile should be placed in closed containers for storage until it can be discarded or until provision is made for the removal of acetonitrile from the clothing. If the clothing is to be laundered or otherwise cleaned to remove the acetonitrile, the person performing the operation should be informed of acetonitrile's hazardous properties. Any clothing which becomes wet with or non-impervious clothing which becomes contaminated with acetonitrile should be removed immediately and not reworn until the acetonitrile is removed from the clothing. ... Skin that becomes contaminated with acetonitrile should be immediately washed or showered to remove any acetonitrile.
If material not on fire and not involved in fire: Keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Build dikes to contain flow as necessary. Attempt to stop leak if without undue personnel hazard. Use water spray to disperse vapors and dilute standing pools of liquid.
Personnel protection: Avoid breathing vapors. Keep upwind. ... Avoid bodily contact with the material. ... Do not handle broken packages unless wearing appropriate personal protective equipment. Wash away any material which may have contacted the body with copious amounts of water or soap and water. If contact with the material anticipated, wear appropriate chemical protective clothing.
Evacuation: If material leaking (not on fire) consider evacuation from downwind area based on amount of material spilled, location and weather conditions.
In view of ... report of severe intoxication ... it seems important that ... protective measures should be applied ... especially education of personnel and proper ventilation.
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
SRP: When working with strong solutions of acids or bases or other caustic or corrosive materials, always wear a full face mask. When working with caustic or corrosive gases or vapors, a full face mask will not protect the eyes or prevent inhaling the material. A full face respirator is required.
All nitriles should be handled under carefully controlled conditions and only by personnel having a thorough understanding and knowledge of safe handling techniques. Because of the nature of nitrile cmpd and the lack of complete toxicity data on many nitriles, care should be exercised in handling these cmpd to avoid inhalation of the vapors, ingestion, and contact with the skin. /Nitriles/
SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.
SRP: Local exhaust ventilation should be applied wherever there is an incidence of point source emissions or dispersion of regulated contaminants in the work area. Ventilation control of the contaminant as close to its point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants.
The worker should immediately wash the skin when it becomes contaminated.
Work clothing that becomes wet should be immediately removed due to its flammability hazard (i.e., for liquids with a flash point.
Prior to working with this chemical you should be trained on its proper handling and storage. Before entering a confined space where acetonitrile may be present, check to make sure that an explosive concentration does not exist. ... Sources of ignition such as smoking and open flames are prohibited where this chemical is handled, used, or stored in a manner that could create a potential fire or explosion hazard.
4.3 Hazard Class
3
4.3 Hazard Declaration
H225-H302 + H312 + H332-H319
4.3 Cleanup Methods
Restrict persons not wearing protective equipment from area of spill or leak until cleanup is complete. Remove all ignition sources. Establish forced ventilation to keep levels below explosive limit. Use foam spray to reduce vapors. Absorb liquids in vermiculite, dry sand, earth, or a similar non-organic materials and deposit in sealed containers. Keep acetonitrile out of a confined space, such as a sewer, because of the possibility of an explosion, unless the sewer is designed to prevent the build-up of explosive concetrations. It may be necessary to contain and dispose of this chemical as a hazardous waste. If material or contaminated runoff enters waterways, notify downstream users of potentially contaminated waters. Contact your Department of Environmental Protection or your regional office of the federal EPA for specific recommendations. If employees are required to clean-up spills, they must be properly trained and equipped.
1) Remove all ignition sources. 2) Ventilate area of spill or leak. 3) For small quantities, absorb on paper towels. Evaporate in safe place (such as fume hood). Allow ... vapors to completely clear ductwork. Burn paper in suitable location away from combustible materials. Large quantities can be collected & atomized in suitable combustion chamber equipped with appropriate effluent gas cleaning device. ... /It/ should not be allowed to enter confined space, such as sewer ...
Treatment methods: (1) Bench scale activated sludge, fill and draw operations, with a special respirometer: BOD at 20 deg C observed for 1-5 days, feed at 490 mg/l; acclimation at
Eliminate all ignition sources. Approach release from upwind. Stop or control the leak, if this can be done without undue risk. Use water spray to cool and disperse vapors, protect personnel, and dilute spills to form nonflammable mixtures. Control runoff and isolate discharged material for proper disposal.
4.4 DisposalMethods
Generators of waste (equal to or greater than 100 kg/mo) containing this contaminant, EPA hazardous waste number U003, must conform with USEPA regulations in storage, transportation, treatment and disposal of waste.
Consult with environmental regulatory agencies for guidance on acceptable disposal practices. Generators of waste containing this contaminant (>/= 100 kg.mo) must conform with EPA regulations governing storage, transportation, treatment, and waste disposal. Incineration with nitrogen oxide removal from effluent gases by scrubbers or incinerators.
Acetonitrile is a waste chemical stream constituent which may be subjected to ultimate disposal by controlled incineration. Oxides of nitrogen are removed from the effluent gas by scrubbers and/or thermal devices.
A potential candidate for liquid injection incineration at a temperature range of 650 to 1600 deg C and a residence time of 0.1 to 2 seconds. A potential candidate for rotary kiln incineration at a temperature range of 820 to 1600 deg C and residence times of seconds for liquids and gases, and hours for solids. A potential candidate for fluidized bed incineration at a temperature range of 450 to 980 deg C and residence times of seconds for liquids and gases, and longer for solids.
Incineration with nitrogen oxide removal from effluent gases by scrubbers or incinerators. Recommendable method: Incineration. Not recommendable methods: Landfill, evaporation.
... May be disposed of by atomizing in suitable combustion chamber equipped with appropriate effluent gas cleaning device.
The following wastewater treatment technology has been investigated for acetonitrile: Concentration process: Biological treatment.
4.5 DOT Emergency Guidelines
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Fire or Explosion: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a "P" may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water.
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Health: Inhalation or contact with material may irritate or burn skin and eyes. Fire may produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control may cause pollution.
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate closed spaces before entering.
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection.
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Evacuation: Large spill: Consider initial downwind evacuation for at least 300 meters (1000 feet). Fire: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions.
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Fire: CAUTION: All these products have a very low flash point: Use of water spray when fighting fire may be inefficient. Small fires: Dry chemical, CO2, water spray or alcohol-resistant foam. Large fires: Water spray, fog or alcohol-resistant foam. Use water spray or fog; do not use straight streams. Move containers from fire area if you can do it without risk. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. For massive fire, use unmanned hose holders or monitor nozzles; if this is impossible, withdraw from area and let fire burn.
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor suppressing foam may be used to reduce vapors. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. Use clean non-sparking tools to collect absorbed material. Large spills: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor; but may not prevent ignition in closed spaces.
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with running water for at least 20 minutes. Wash skin with soap and water. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adherencing to skin. Keep victim warm and quiet. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves.
4.6 RIDADR
UN 1648
4.6 Fire Fighting Procedures
This chemical is a flammable liquid. Poisonous gases including hydrogen cyanide and nitrogen oxides are produced in fire. Use dry chemical, carbon dioxide, or alcohol foam extinguishers. Water may be ineffective for fighting fires. Vapors are heavier than air and will collect in low areas. Vapors may travel long distances to ignition sources and flashback. Vapors in confined area may explode in fire. If materials or contaminated runoff enters waterways, notify downstream users of potentially contaminated waters. Notify local health and fire officials and pollution control agencies. From a secure, explosion-proof location, use water spray to cool exposed containers. If cooling streams are ineffective (venting sound increases in volume and pitch, tank discolors, or shows any signs of deforming), withdraw immediately to a secure position. If employees are expected to fight fires, they must be trained and equipped.
FOAM, CARBON DIOXIDE, DRY CHEMICAL
Stay upwind and use water spray to knock down vapor. ... Water may be ineffective.
Approach fire from upwind to avoid hazardous vapors and toxic decomposition products. Use water spray, dry chemical, "alcohol resistant" foam, or carbon dioxide. Use water spray to keep fire-exposed containers cool.
If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped. Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use "alcohol" foam, dry chemical or carbon dioxide.
Evacuation: If fire becomes uncontrollable or container is exposed to direct flame-consider evacuation of one-third (1/3) mile radius.
Water masy be ineffective. Alcohol foam.
4.7 FirePotential
DANGEROUS FIRE HAZARD WHEN EXPOSED TO HEAT, FLAME OR OXIDIZERS.
Contact with strong oxidizers may cause fires ... .
Will react with water, steam, acids to produce toxic and flammable vapors.
Flammable liquid.
4.8 Caution Statement
P210-P261-P280-P302 + P352 + P312-P304 + P340 + P312-P370 + P378
4.8 Formulations/Preparations
Grades: technical; nanograde; spectrophotometric.
4.9 Incompatibilities
Incompatible with oxidizers (chlorates, nitrates, peroxides, permanganates, perchlorates, chlorine, bromine, fluorine, etc.); contact may cause fires or explosions. Keep away from alkaline materials, strong bases, strong acids, oxoacids, chlorosulfonic acid, oleum, epoxides. May accumulate static electrical charges, and may cause ignition of its vapors. Nitriles may polymerize in the presence of metals and some metal compounds. They are incompatible with acids; mixing nitriles with strong oxidizing acids can lead to extremely violent reactions. Nitriles are generally incompatible with other oxidizing agents such as peroxides and epoxides. The combination of bases and nitriles can produce hydrogen cyanide. Nitriles are hydrolyzed in both aqueous acid and base to give carboxylic acids (or salts of carboxylic acids). These reactions generate heat. Peroxides convert nitriles to amides. Nitriles can react vigorously with reducing agents. Acetonitrile and propionitrile are soluble in water, but nitriles higher than propionitrile have low aqueous solubility. They are also insoluble in aqueous acids
4.10 WGK Germany
2
4.10 RTECS
AL7700000
4.10 Protective Equipment and Clothing
NIOSH: 200 ppm: CCRFOV (any air-purifying, full-facepiece respirator (gas mask) with a chin-style, front- or back-mounted acid gas canister); SA (any supplied-air respirator); or SCBA (any self-contained breathing apparatus); 500 ppm: SAT:CF (any supplied-air respirator that has a tight-fitting facepiece and is operated in a continous flow mode); or PAPROV (any powered, air-purifying respirator with organic vapor cartridge(s)); or CCRFOV (any chemical cartridge respirator with a full face-piece and organic vapor cartridge(s)); GMFOV (any air-purifying, full-facepiece respirator (gas mask) with a chin-style, front- or back-mounted acid gas canister); or SCBAF (any self-contained breathing apparatus with a full facepiece); or SAF (any supplied-air respirator with a full facepiece). Emergency or planned entry into unknown concentrations of IDLH conditions: SCBAF:PD,PP (any self-contained breathing apparatus that has a full facepiece and is operated in a pressure-demand or other positive-pressure mode); or SAF:PD,PP:ASCBA (any supplied-air respirator that has a full facepiece and is operated in a pressure-demand or other positive-pressure mode in combination with an auxiliary, self-contained breathing apparatus operated in a pressure-demand or other positive-pressure mode). Escape: GMFOV (any air-purifying, full-facepiece respirator (gas mask) with a chin-style, front- or back-mounted acid gas canister); or SCBAE (any escape-type self-contained breathing apparatus).
Wear appropriate personal protective clothing to prevent skin contact.
Wear appropriate eye protection to prevent eye contact.
Facilities for quickly drenching the body should be provided within the immediate work area for emergency use where there is a possibility of exposure. [Note: It is intended that these facilities provide a sufficient quantity or flow of water to quickly remove the substance from any body areas likely to be exposed. The actual determination of what constitutes an adequate quick drench facility depends on the specific circumstances. In certain instances, a deluge shower should be readily available, whereas in others, the availability of water from a sink or hose could be considered adequate.]
If the use of respirators is necessary, the only respirators permitted are those that have been approved by the Mine Safety and Health Administration ... or by the National Institute for Occupational Safety and Health. ... Employees should be provided with and required to use impervious clothing, gloves, face shields (eight-inch minimum), and other appropriate protective clothing necessary to prevent repeated or prolonged skin contact with liquid acetonitrile. ... Employees should be provided with and required to use splash-proof safety goggles where liquid acetonitrile may contact the eyes.
Personnel protection: ... Wear positive pressure self-contained breathing apparatus. ... Wear appropriate chemical protective gloves, boots and goggles.
Wear full protective clothing and positive pressure self-contained breathing apparatus.
Respirator Recommendations: Up to 200 ppm Assigned Protection Factor (APF) Respirator Recommendation APF = 10 Any chemical cartridge respirator with organic vapor cartridge(s). APF = 10 Any supplied-air respirator.
Respirator Recommendations: Up to 500 ppm Assigned Protection Factor (APF) Respirator Recommendation APF = 25 Any supplied-air respirator operated in a continuous-flow mode. APF = 25 Any powered, air-purifying respirator with organic vapor cartridge(s). APF = 50 Any chemical cartridge respirator with a full facepiece and organic vapor cartridge(s). APF = 50 Any air-purifying, full-facepiece respirator (gas mask) with a chin-style, front- or back-mounted organic vapor canister. APF = 50 Any self-contained breathing apparatus with a full facepiece. APF = 50 Any supplied-air respirator with a full facepiece.
Respirator Recommendations: Emergency or planned entry into unknown concentrations or IDLH conditions: Assigned Protection Factor (APF) Respirator Recommendation APF = 10,000 Any self-contained breathing apparatus that has a full facepiece and is operated in a pressure-demand or other positive-pressure mode. APF = 10,000 Any supplied-air respirator that has a full facepiece and is operated in a pressure-demand or other positive-pressure mode in combination with an auxiliary self-contained positive-pressure breathing apparatus.
Respirator Recommendations: Escape conditions: Assigned Protection Factor (APF) Respirator Recommendation APF = 50 Any air-purifying, full-facepiece respirator (gas mask) with a chin-style, front- or back-mounted organic vapor canister/Any appropriate escape-type, self-contained breathing apparatus.
4.11 Reactivities and Incompatibilities
Strong oxidizers such as chlorine, bromine, and fluorine; chlorosulfonic acid; oleum or sulfuric acid. May accumulate static electricial charges, and may cause ignition of its vapors.
Strong oxidizers.
WILL REACT WITH WATER, STEAM OR ACIDS TO PRODUCE TOXIC & FLAMMABLE VAPORS.
Nitrogen-fluorine compounds are potentially explosive in contact with acetonitrile. ... A solution of an unspecified lanthanide perchlorate in acetonitrile detonated while being heated under reflux.
A mixture of acetonitrile and sulfuric acid on heating (or self-heating) to 53 deg C underwent an uncontrollable exothermic reaction to 160 deg C in a few seconds. The presence of 28 mol% of sulfur trioxide reduces the initiation temperature to about 15 deg C. Polymerization of the nitrile is suspected.
When fluorine was condensed onto acetonitrile and chlorine fluoride frozen at -196 deg C, a small explosion occurred in the reactor.
... Potentially explosive character of ... 2-cyanopropyl nitrate in acetonitrile.
Shaking a slow-reacting mixture /of dinitrogen tetraoxide, acetonitrile and indium/ caused detonation, attributed to indium-catalysed oxidation of acetonitrile.
The violent reaction which occurred on dissolution of the anhydrous salt in acetonitrile did not occur with the hydrated salt /of iron(III) perchlorate/.
Mixtures of fuming nitric acid and acetonitrile are explosive.
Latent hazards in storing and handling the explosive mixtures of perchloric acid with acetonitrile.
Reacts with oxidizing materials.
4.12 Report

Related NITRILES propionitrile, BUTYRONITRILE
Related compounds acetic acid, acetamide, ethylamine?

4.13 Skin, Eye, and Respiratory Irritations
May cause skin irritation.
Irritating to eye, skin, and respiratory system.
Acetonitrile concentrations up to 500 ppm cause irritation of mucous membranes.
4.14 Safety

Hazard Codes:?F,Xi,Xn,T
Risk Statements: 11-20/21/22-10-36/37/38-23/24/25-41?
R10: Flammable.
R11: Highly flammable.?
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.?
R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.
R36/37/38: Irritating to eyes, respiratory system and skin.?
R41: Risk of serious damage to the eyes.
Safety Statements: 16-45-36/37/39-27-26?
S16: Keep away from sources of ignition.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S27: Take off immediately all contaminated clothing.?
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.?
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

4.15 Specification

?Acetonitrile , its cas register number is 75-05-8. It also can be called Cyanomethane and Methyl cyanide .?It is produced mainly as a byproduct of acrylonitrile manufacture, and?can also be produced by many other methods, but these are of no commercial importance as of 2002.?Starting in October 2008, the worldwide supply of Acetonitrile (CAS NO.75-05-8) was low because Chinese production was shut down for the Olympics.?In inorganic chemistry, acetonitrile is employed as a solvent and often an easily displaceable ligand. It?has only a modest toxicity, but it can be metabolised to produce hydrogen cyanide (see below), which is the source of the observed toxic effects.?In common with other nitriles, acetonitrile can be metabolised in microsomes, especially in the liver, to produce hydrogen cyanide, as was first shown by Pozzani et al.

4.16 Toxicity
Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LC50 inhalation 18gm/m3 (18000mg/m3) ? "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 16, 1982.
cat LD50 oral 200mg/kg (200mg/kg) ? Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. Vol. 19, Pg. 225, 1969.
child TDLo oral 800mg/kg (800mg/kg) BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS"
BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
GASTROINTESTINAL: NAUSEA OR VOMITING
American Journal of Emergency Medicine. Vol. 9, Pg. 268, 1991.
dog LCLo inhalation 16000ppm/4H (16000ppm) ? Journal of Occupational Medicine. Vol. 1, Pg. 634, 1959.
frog LDLo subcutaneous 9100mg/kg (9100mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE
LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 5, Pg. 161, 1899.
guinea pig LC50 inhalation 5655ppm/4H (5655ppm) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)
BLOOD: HEMORRHAGE
BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Journal of Occupational Medicine. Vol. 1, Pg. 634, 1959.
guinea pig LD50 oral 177mg/kg (177mg/kg) ? Journal of Occupational Medicine. Vol. 1, Pg. 634, 1959.
human TCLo inhalation 160ppm/4H (160ppm) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES "Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 65, 1969.
mammal (species unspecified) LD50 oral 1670mg/kg (1670mg/kg) ? Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 39(4), Pg. 86, 1974.
man TDLo oral 64mg/kg (64mg/kg) BEHAVIORAL: EXCITEMENT Journal of Toxicology, Clinical Toxicology. Vol. 29, Pg. 447, 1991.
man TDLo oral 571mg/kg (571mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
GASTROINTESTINAL: NAUSEA OR VOMITING
Acta Pharmacologica et Toxicologica, Supplementun. Vol. 41, Pg. 340, 1977.
mouse LC50 inhalation 2693ppm/1H (2693ppm) LIVER: OTHER CHANGES Clinical Toxicology. Vol. 18, Pg. 991, 1981.
mouse LD50 intraperitoneal 175mg/kg (175mg/kg) SENSE ORGANS AND SPECIAL SENSES: CORNEAL DAMAGE: EYE
LUNGS, THORAX, OR RESPIRATION: DYSPNEA
BEHAVIORAL: ATAXIA
Toxicology and Applied Pharmacology. Vol. 59, Pg. 589, 1981.
mouse LD50 intravenous 612mg/kg (612mg/kg) ? "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 16, 1982.
mouse LD50 oral 269mg/kg (269mg/kg) ? Archives of Toxicology. Vol. 55, Pg. 47, 1984.
mouse LD50 subcutaneous 4480mg/kg (4480mg/kg) ? "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 16, 1982.
rabbit LC50 inhalation 2828ppm/4H (2828ppm) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)
BLOOD: HEMORRHAGE
BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Journal of Occupational Medicine. Vol. 1, Pg. 634, 1959.
rabbit LD50 oral 50mg/kg (50mg/kg) ? Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. Vol. 19, Pg. 225, 1969.
rabbit LD50 skin > 2gm/kg (2000mg/kg) ? International Journal of Toxicology. Vol. 19, Pg. 363, 2000.
rabbit LDLo subcutaneous 105mg/kg (105mg/kg) ? Archives Internationales de Pharmacodynamie et de Therapie. Vol. 36, Pg. 455, 1929.
rat LC50 inhalation 7551ppm/8H (7551ppm) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)
BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
BLOOD: HEMORRHAGE
Journal of Occupational Medicine. Vol. 1, Pg. 634, 1959.
rat LD50 intraperitoneal 850mg/kg (850mg/kg) ? Journal of Occupational Medicine. Vol. 1, Pg. 634, 1959.
rat LD50 intravenous 1680mg/kg (1680mg/kg) ? Journal of Occupational Medicine. Vol. 1, Pg. 634, 1959.
rat LD50 oral 2460mg/kg (2460mg/kg) ? Union Carbide Data Sheet. Vol. 3/18/1965,
rat LD50 parenteral 1100mg/kg (1100mg/kg) ? "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 16, 1982.
rat LD50 subcutaneous 3500mg/kg (3500mg/kg) ? "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 16, 1982.
women TDLo oral 500mg/kg (500mg/kg) BEHAVIORAL: COMA
CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP
LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Postgraduate Medical Journal. Vol. 73, Pg. 299, 1997.
?
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H225 Highly flammable liquid and vapour

H302 Harmful if swallowed

H312 Harmful in contact with skin

H319 Causes serious eye irritation

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Other Information
8.0 Merck
14,70
8.1 BRN
741857
8.2 The simplest organic nitrile
Acetonitrile is the simplest organic nitrile, usually also called as nitrile methyl cyanide and methane. It is a colorless transparent liquid at room temperature. It is highly volatile, with special smell like ether, and flammable with flame burning brightly. It is mutually soluble in water, methanol, carbon tetrachloride, methyl acetate, ethyl acetate, ethylene dichloride, and many other non-saturated hydrocarbon solvents. It is toxic and can be metabolized into hydrogen cyanide and thiocyanate. Acetonitrile is a good solvent with excellent performance and is an important organic intermediate. It is also widely used as a polar aprotic solvent. The biggest application of acetonitrile is as a solvent which can be used as the solvents for the synthesis of vitamin A, cortisone, carbon amine drugs and their intermediates solvent. It also used as an active medium solvent in the manufacture of vitamin B1 and amino acids. It can substitute chlorinated solvents as a vinyl coating, an extracting agent of fatty acid, a alcohol denaturant, the extracting agent of butadiene, and the solvent of acrylonitrile synthetic fibers. It also has a lot of applications in fabric dyeing, light industry, spice manufacturing, and photographic materials manufacturing.

Acetonitrile Structure
8.3 Toxic and hazardous effects
Acetonitrile class is produced by heating a mixture of glacial acetic acid and acetamide. It is an important industrial solvent primarily used for the medium of organic synthesis (e.g. acetophenone, 1-naphthyl acetic acid, thiamine, etc.), extracting agent of fatty acids, and alcohol denaturant. During the production process, exposure to liquid or vapor may cause poisoning.
[Clinical manifestations] Acute and occupational acetonitrile poisoning is not uncommon. There are many reports at both home and abroad. Vapor of acetonitrile has mild irritation so it can cause some degree of upper respiratory tract irritation in the case of high concentrations. Compared with hydrogen cyanide, acetonitrile although causes symptoms like nausea, vomiting, abdominal pain, diarrhea, chest pain, fatigue, and weakness, even respiratory depression in severe case, sometimes also causes hypotension, coma, and convulsions, but its onset process is relatively slow with the incubation period over 4H; nor does it cause illness as severe as hydrogen cyanide. It also rarely causes sudden death; For poisoned patients, their heart rates, pulse rates as well as the respiration rates decrease. They often got pale faces and also suffer kidney impairment like protein-urine. The toxicity of acetonitrile is not only related to the released CN-in vivo but also related to itself and its thiocyanate metabolites. There are currently no clinic products for treating chronic acetonitrile poisoning.
[Diagnosis and differential diagnosis] Diagnosis is mainly based on reliable history of exposure to large doses of acetonitrile and clinical characteristics, the appearance of similar poisoning effects for mutual contractees plays a obvious indication role; timely determination of plasma CN-, SCN-, and acetonitrile content is also indicative, and is the biomarker of contacting with acetonitrile. However, it cannot tell the existence and extent of poisoning. Acute acetonitrile poisoning should be paid attention to distinguish with toxic poisoning caused by other industrial toxic substance such as organic solvents, asphyxiating gas. It should also be distinguished from cerebrovascular accident, diabetic coma.
[Treatment] Refer to the content on treatment of hydrogen cyanide but cut the dose of methemoglobin forming agent by half. In the presence of sodium thiosulfate, we can apply in early phase of the slowly acted methemoglobin generation agents such as amino benzene acetone (PAPP). Taken one orally each time, and can repeat for every 4H. For the next day, maintaining with sodium thiosulfate is enough. The dosage of sodium thiosulfate can also be cut by half two days later and totally stopped after 3 to 5 days. Because of the toxic effect of the acetonitrile, when apply it as the antidote of cyanide antidote, people should be particularly participate in actively supportive treatment according to the symptomatic and supportive treatment, pay attention to the function maintenance of the heart, lung, brain, and apply rehydration for diuresis to accelerate the toxic discharge and reduce kidney impairment.
8.4 Purification methods
Industrially, acetonitrile is a byproduct of the reaction between propylene and ammonia which produces acrylonitrile, so often acetonitrile often contains water, acrylonitrile, ether, ammonia and some other impurities, even hydrolyzed acetic acid and ammonia. The purification method is as below:
1. Add phosphorus pentoxide (10-20g/L) into acetonitrile; heat and reflux until reaching colorless which can remove most water; avoid adding an excess of phosphorus pentoxide which will generate an orange polymer. Add a small amount of potassium carbonate into the distilled acetonitrile and continue distillation which can further remove excess phosphorus pentoxide; finally fractionate by fractional distillation column.
2. Use 36 g of mashed potassium permanganate and 28 g of mashed potassium carbonate to reflux 1L common anhydrous acetonitrile for 5 hours before evaporate it. Then add 10g of phosphorus pentoxide to the evaporated solvent; reflux for another 5 hours, fine slip, keeping the temperature constant, take the fraction of 81 °C.
3. Adding 4A molecular sieves or silica gel and shaking can also remove most of the water in acetonitrile. Next, stir it together with the calcium hydroxide until no hydrogen being further released; fractionate to get acetonitrile which also contain only a small amount of water without the existence of any acetate.
4. Acetonitrile can also be mixed together with methylene chloride, benzene and trichlorethylene for azeotropic distillation and drying.
8.5 Laboratory use
Acetonitrile is also used as a polar aprotic solvent.
In inorganic chemistry, acetonitrile is widely used as a ligand which is abbreviated MeCN. For example, acetonitrile complex PdCl2 (MeCN)2 can be produced by thermal polymerization of palladium chloride in the suspension of acetonitrile.
The high dielectric constant of acetonitrile makes it a popular cyclic voltammetry of solvents. Acetonitrile can also be used as a two-carbon raw material in organic synthesis. It can produce malononitrile via reaction with cyanogen chloride.
Acetonitrile can also be used as the mobile phase molecules which are commonly used in the column chromatography, more modernized high performance liquid chromatography (HPLC).
In the field of nuclear medicine, acetonitrile is used for the synthesis of radiopharmaceutical like fluoro-deoxy-glucose positron (FDG). During the synthesis of FDG, the evaporation of acetonitrile can take away the water in the reaction system. The exact content of acetonitrile in the reaction system plays a significant role in ensuring the synthesis efficiency and quality of medicines; at the same time, acetonitrile is also sued as the solvent and the matrix for the reaction system. In addition, in the routine quality inspection of FDG, acetonitrile: water mixture (for example, 85% v/v) is also applied as the mobile phase of TLC.
8.6 Uses
Acetonitrile is the raw material for preparing orthoacetate. It is also used as the intermediate of producing DV-acid methyl ester and 2-chloro-3,3,3-trifluoro-1-propenyl-2,2-dimethyl cyclopropanecarboxylate. It can also be used as the raw materials of making pyrimidine derivatives which is the intermediate of sulfonylurea herbicides. Moreover, it can be used for making vitamin B1 in the field of pharmaceutical industry and as the extraction agent of C4 fraction in the synthetic rubber industry.
Used as nitrile rubber monomer; Used for pharmaceutical industry and extraction of carbon IV.
As standard reference in chromatographic analysis; also as solvent and stationary phase for gas chromatography.
The major application of acetonitrile is as a solvent such as solvents for butadiene extraction, solvent for synthetic fibers and solvents for some special paints. In the oil industry, acetonitrile is used as the solvent for removing tar, phenol and other substances from petroleum hydrocarbons. It is also used as the solvent for extracting fatty acids from vegetable and animal oil in the fatty acid industry, and used as the reaction medium of the recrystallization of steroidal drugs in medicine industry. The binary azeotropic mixtures of acetonitrile and water are often used when a polar solvent of high dielectric constant is demanded: containing 84% acetonitrile, boiling point: 76 °C. Acetonitrile is used as the intermediate of pharmaceutical (vitamin B1) and spices, as the raw materials for making the synergist of triazine nitrogenous fertilizer, and also as a denaturant for ethyl alcohol. Moreover, it can also be used for synthesizing ethylamine, acetic acid, etc., and have many applications in textile dyeing and light industry.
It is used as the solvent of most inorganic compounds. It is also used as the solvent for spectrophotometric measurement, as a non-aqueous solvent, and as the diluents for determination of the carboxyl group. Furthermore, it is also applied in recrystallization of steroids and extraction of fatty acid, and also used as the solvents of High pressure liquid chromatography (HPLC).
8.7 Production method
There are many ways of making acetonitrile. Those major ways for industrial production include acetate amination method, acetylene amination method and propylene ammoxidation byproduct method. 1. Acetate amination method use acetate and ammonia as raw materials with reaction being performed at a temperature of 360-420 °C in the presence of aluminum oxide as the catalyst. This is a one-step synthesis method. The reaction mixture is further gone through water absorption and fine distillation to get the final product. Material consumption quantity: acetate (98%) 1763kg /t, ammonia (99.5%) 691kg/t. 2. Acetylene amination method uses ammonia and acetylene as the raw materials and the reaction is carried out at a temperature of 500-600 °C with aluminum oxide being the catalyst. It is again a one-step synthesis approach. Material consumption quantity: acetylene 10231 m3, ammonia (99.4%) 1007 kg/t. 3. Propylene amination and oxidation byproduct method use propylene, ammonia, and air as the raw materials. It produces acrylonitrile with the catalyst while producing acetonitrile as byproducts. Per ton of acrylonitrile can make 25-100kg byproduct of acetonitrile. 4. Made from the dehydration reaction between acetamide and phosphorus pentoxide. 5. Obtained from reaction between dimethyl sulfate and sodium cyanide.
Acetonitrile is usually the byproduct of ammoxidation reaction used for producing acrylonitrile. We can also apply acetate amination method with aluminum oxide as the catalyst. Acetonitrile is obtained by one-step reaction at 360 °C. Reaction equation:
CH3COOH + NH3 [Al2O3] → CH3CN + 2H2O.
8.8 Category
Flammable liquid
8.9 Toxicity grading
highly toxic
8.10 Acute toxicity
oral: rat LD50: 2730 mg/kg; Oral-Mouse LD50: 269 mg/kg.
8.11 Data of irritation
skin: rabbit 500 mg, Mild; Eyes-rabbit 79 mg/24 hours, moderate.
8.12 Explosive characteristics
Can be explosive when mixed with air.
8.13 Flammability characteristics
Flammable in case of fire, high temperature and oxidant; thermally decomposed to release highly toxic fumes of cyanide and nitrogen oxides.
8.14 Storage characteristics
Treasury: ventilation, low-temperature, dry; store it separately from oxidants and acids.
8.15 Professional standards
TWA 70 mg/m3; STEL 105 mg/m3.
8.16 Description
Acetonitrile is a liquid with an etherlike odor. It is a highly polar, volatile solvent used in many different industrial applications. It is widely used in the pharmaceutical, photographic, chemical, and analytical industries. It is useful as an industrial solvent for the separation of olefins, polymers, spinning fibers, and plastics. Other uses include the extraction and refining of copper and by-product ammonium sulfate; used for dyeing textiles and in coating compositions; used as a stabilizer for chlorinated solvents; manufacture of perfumes and cosmetics; and as a general reagent in a wide variety of chemical processes.
8.17 Chemical Properties
Acetonitrile (methyl cyanide), CH3CN, is a colorless liquid with a sweet, ethereal odor. It is completely miscible with water and its high dielectric strength and dipole moment make it an excellent solvent for both inorganic and organic compounds including polymers.
8.18 Chemical Properties
Acetonitrile is a colorless liquid with an ether-like odor and a polar solvent. It is the simplest organic nitrile and is widely used. It is a by-product of the manufacture of acrylonitrile, and acetonitrile has, in fact, replaced acrylonitrile. It is used as a starting material for the produc- tion of acetophenone, alpha-naphthalenacetic acid, thiamine, and acetamidine. It has been used as a solvent and in making pesticides, pharmaceuticals, batteries, and rubber products, and formulations for nail polish remover, despite its low but signifi cant toxicity. Acetonitrile has been banned in cosmetic products in the European Economic Area (EEA) since early 2000 and acetone and ethyl are often preferred as safer for domestic use. Acetonitrile has a number of uses, primarily as an extraction solvent for butadiene; as a chemical interme- diate in pesticide manufacturing; as a solvent for both inorganic and organic compounds; to remove tars, phenols, and coloring matter from petroleum hydrocarbons not soluble in acetonitrile; in the production of acrylic fi bers; in pharmaceuticals, perfumes, nitrile rubber, and acrylonitrile-butadiene-styrene (ABS) resins; in high-performance liquid and gas chro- matographic analysis; and in extraction and refi ning of copper.
8.19 Physical properties
Colorless liquid with an ether-like or pungent odor of vinegar. A detection odor threshold concentration of 1,950 mg/m3 (1,161 ppmv) was experimentally determined by Dravnieks (1974). An odor threshold concentration of 13 ppmv was reported by Nagata and Takeuchi (1990).
8.20 Uses
Acetonitrile is used as a solvent for polymers, spinning fibers, casting and molding plastics, and HPLC analyses; for extraction of butadiene and other olefins from hydrocarbon streams; in dyeing and coating textiles; and as a stabilizer for chlorinated solvents. It occurs in coal tar and forms as a by-product when acrylonitrile is made.
8.21 Uses
Although acetonitrile is one of the more stable nitriles, it undergoes typical nitrile reactions and is used to produce many types of nitrogencontaining compounds.Acetonitrile also is used as a catalyst and as an ingredient in transitionmetal complex catalysts.
8.22 Uses
In organic synthesis as starting material for acetophenone, a-naphthaleneacetic acid, thiamine, acetamidine. To remove tars, phenols, and coloring matter from petroleum hydrocarbons which are not soluble in acetonitrile. To extract fatty acids from fish liver oils and other animal and vegetable oils. Can be used to recrystallize steroids. As an indifferent medium in physicochemical investigations. Wherever a polar solvent having a rather high dielectric constant is required. As medium for promoting reactions involving ionization. As a solvent in non-aqueous titrations. As a non-aqueous solvent for inorganic salts.
8.23 Production Methods
Acetonitrile is mainly prepared by dehydration of acetamide (CH3CONH2) with glacial acetic acid (Turner 1950) or by reacting acetic acid with ammonia at 400-500°C in the presence of a dehydration catalyst (Anon 1978).
8.24 General Description
A colorless limpid liquid with an aromatic odor. Flash point 42°F. Density 0.783 c / cm3. Toxic by skin absorption. Less dense than water. Vapors are denser than air.
8.25 Air & Water Reactions
Highly flammable. Water soluble.
8.26 Reactivity Profile
Acetonitrile decomposes when heated to produce deadly toxic hydrogen cyanide gas and oxides of nitrogen. Strongly reactive [Hawley]. May react vigorously with strong oxidizing reagents, sulfuric acid, chlorosulfonic acid, sulfur trioxide, perchlorates, nitrating reagents, and nitric acid. [Sax, 9th ed., 1996, p. 20]. Potentially explosive in contact with nitrogen-fluorine compounds (e.g., tetrafluorourea) [Fraser, G. W. et al., Chem. Comm., 1966, p. 532].
8.27 Health Hazard
Acetonitrile liquid or vapor is irritating to the skin, eyes, and respiratory tract. Acetonitrile has only a modest toxicity, but it can be metabolized in the body to hydrogen cyanide and thiocyanate. Acetonitrile causes delayed symptoms of poisoning (several hours after the exposure) that include, but are not limited to, salivation, nausea, vomiting, anxiety, confusion, hyperpnea, dyspnea, respiratory distress, disturbed pulse rate, unconscious- ness, convulsions, and coma. Cases of acetonitrile poisoning in humans (or, more strictly, of cyanide poisoning after exposure to acetonitrile) are rare but not unknown, by inha- lation, ingestion, and (possibly) by skin absorption. Repeated exposure to acetonitrile may cause headache, anorexia, dizziness, weakness, and macular, papular, or vesicular dermatitis.
8.28 Health Hazard
The toxicity of acetonitrile to human and test animals is considerably lower than that of some other nitriles. However, at high concentrations, this compound could produce severe adverse effects. The target organs are the kidney, liver, central nervous system, lungs, cardiovascular system, skin, and eyes. In humans, inhalation of its vapors can cause asphyxia, nausea, vomiting, and tightness of the chest. Such effects can probably be manifested at several hours exposure to concentration in air above 400–500 ppm. At a lower concentration of 100 ppm, only a slight adverse effect may be noted. It is excreted in the urine as cyanate. The blood cyanide concentration does not show any significant increase in cyanide at low concentrations.
The acute oral toxicity of acetonitrile is generally of low order. The toxic symptoms associated with oral intake can be gastrointestinal pain, nausea, vomiting, stupor, convulsion, and weakness. These effects may become highly marked in humans from ingestion of 40–50 mL of acetonitrile. Freeman and Hayes (1985) observed toxicological interaction between acetone and acetonitrile when administered in rats by oral dose. There was a delay in the onset of toxicity (due to acetonitrile) and an elevation of blood cyanide concentration when the dose consisted of a mixture of acetone and acetonitrile. Acetone inhibited the cyanide formation. The toxicity of both the solvents were prevented by administering sodium thiosulfate. Sodium nitrite also provided protection against mortality from lethal concentrations (Willhite 1981). Intraperitoneal administration of acetonitrile resulted in damage to cornea, ataxia, and dyspnea in mice. It is an eye and skin irritant.
LD50 value, oral (mice): 269 mg/kg
LD50 value, intraperitoneal (mice): 175 mg/kg
Ahmed et al. (1992) studied kinetics of acetonitrile distribution in mice by autoradiography. The study revealed heavy localization of acetonitrile metabolites in the gastrointestinal tissues and bile. Initially, the highest levels of radioactivity were detected in the liver and kidney which declined over time. At 24- and 48 hours after exposure the radioactivity was detected in gastrointestine, thymus, liver, and male reproductive organs. The study also indicated that 40 to 50% of total radioactivity was present in the liver, covalently bound to the macromolecular fractions of the tissues while the remaining radioactivity in the other organs were present in the lipid fraction of the tissue.
Acetonitrile is a teratomer. Pregnant hamsters were exposed to this compound by inhalation, ingestion, or injection during the early stage of embryogenesis. Severe axial skeletal disorders resulted in the offspring at a high concentration of 5000–8000 ppm (inhalation) or 100–400 mg/kg (oral dose) (Willhite 1983). Teratogenic effects were attributed to the release of cyanide, which was detected in high concentrations along with thiocyanate in all tissues after an oral or intraperitoneal dose. Sodium thiosulfatetreated hamsters did not display a teratogenic response to acetonitrile.
A 2-year inhalation studies (NTP 1996) showed a marginally increased incidence of hepatocellular adenoma and carcinoma in male rats exposed to 100, 200, or 400 ppm acetonitrile for 6 hours per day, 5 days per week. However, there was no incidence of carcinogenic activity in female rats and male and female mice.
8.29 Fire Hazard
Flammable liquid; flash point (open cup) 5.5°C (42°F); vapor pressure 73 torr at 20°C (68°F); vapor density at 38°C (100°F) 1.1 (air = 1); the vapor is heavier than air and can travel some distance to a source of ignition and flash back; ignition temperature 524°C (975°F); fire-extinguishing agent: dry chemical, CO2, or “alcohol” foam; use a water spray to flush and dilute the spill and keep fire-exposed containers cool.
Muraki et al. (2001) have reported a case of systemic rhabdomyolysis and acute renal failure in a 35-year old man after acetonitrile exposure. The symptoms were vomiting, convulsion, and loss of consciousness 15 hours after exposure. Initial therapy against cyanide poisoning was only partially effective.
Acetonitrile vapors form an explosive mixture with air; the LEL and UEL values are 4.4% and 16.0% by volume of air, respectively. It reacts with strong oxidizers and acids, liberating heat along with pressure increase. Thus contact in a close container can result in rupture of the container. Erbium perchlorate tetrasolvated with acetonitrile when dried to disolvate exploded violently on light friction (Wolsey 1973). Neodymium perchlorate showed similar heat and shock sensitivity when dried down to lower levels of solvation (Chemical & Engineering News, Dec. 5, 1983). Bretherick (1990) proposed that the tendency for oxygen balance to shift toward zero for maximum energy release, with diminishing solvent content, decreased the stability of solvated metal perchlorates at lower levels of solvation. Such a zero balance for maximum exotherm should occur at 2.18 mol of acetonitrile solvated to metal perchlorate. Metals such as lithium react exothermically with acetonitrile at ambient temperature (Dey and Holmes 1979).
8.30 Flammability and Explosibility
Acetonitrile is a flammable liquid (NFPA rating = 3), and its vapor can travel a considerable distance to an ignition source and "flash back." Acetonitrile vapor forms explosive mixtures with air at concentrations of 4 to 16% (by volume).
Hazardous gases produced in a fire include hydrogen cyanide, carbon monoxide, carbon dioxide, and oxides of nitrogen. Carbon dioxide or dry chemical extinguishers should be used for acetonitrile fires.
8.31 Industrial uses
Acetonitrile is used as a solvent both in industry and in the laboratory, as a rodenticide, and in the denaturation of alcohol. Because of both its solvent properties and volatility, it is useful for extracting vegetable and animal oils and dissolving hydrocarbons, oils, and greases. Acetonitrile is used for the purification of acetylene and artificial textile fibers, and as an antioxidant for rubber (Dequidt et al 1974). It has also been used to extract herbicide residues from soils (Smith 1980), to remove tars and other compounds from petroleum hydrocarbons, and to extract fatty acids from vegetable and fish liver oil. Acetonitrile is now a standard solvent component in reversed-phase high-performance liquid chromatography. It is the starting point for the syntheses of a number of organic compounds such as carboxylic acids and various nitrogen derivatives (Smiley 1981).
8.32 Safety Profile
Poison by ingestion and intraperitoneal routes. Moderately toxic by several routes. An experimental teratogen. Other experimental reproductive effects. A skin and severe eye irritant. Human systemic effects by ingestion: convulsions, nausea or vomiting, and metabolic acidosis. Human respiratory system effects by inhalation. Mutation data reported. Dangerous fire hazard when exposed to heat, flame, or oxidizers. Explosion Hazard: See also CYANIDE and NITRILES. When heated to decomposition it emits highly toxic fumes of CNand NOx,. Potentially explosive reaction with lanthanide perchlorates and nitrogen-fluorine compounds. Exothermic reaction with sulfuric acid at 53°C. Will react with water, steam, acids to produce toxic and flammable vapors. Incompatible with oleum, chlorosulfonic acid, perchlorates, nitrating agents, inchum, dinitrogen tetraoxide, N-fluoro compounds (e.g., perfluorourea + acetonitrile), HNO3, so3. To fight fire, use foam, Con, dry chemical
8.33 Potential Exposure
Acetonitrile is used as an extractant for animal and vegetable oils, as a solvent; particularly in the pharmaceutical industry, and as a chemical intermediate in pesticide manufacture; making batteries and rubber products. It is present in cigarette smoke
8.34 Carcinogenicity
Under the conditions of these 2- year inhalation studies by NTP, there was equivocal evidence of carcinogenic activity of acetonitrile in male F344/N rats based on marginally increased incidences of hepatocellular adenoma and carcinoma. There was no evidence of carcinogenic activity of acetonitrile in female F344/N rats exposed to 100, 200, or 400 ppm. There was no evidence of carcinogenic activity of acetonitrile in male or female B6C3F1 mice exposed to 50, 100, or 200 ppm. Exposure to acetonitrile by inhalation resulted in increased incidences of hepatic basophilic foci in male rats and of squamous hyperplasia of the forestomach in male and female mice.
8.35 Environmental fate
Biological. Resting cell suspensions of the soil methylotroph Methylosinus trichosporium OB- 3b rapidly metabolized acetonitrile via oxygen insertion into the C-H bond generating the intermediate formaldehyde cyanohydrin. The latter compound loses hydrogen cyanide yielding formaldehyde which is then oxidized to formate (HCO2H) and bicarbonate ion (Castro et al., 1996).
Photolytic. A rate constant of 4.94 x 10-14 cm3/molecule?sec at 24 °C was reported for the vaporphase reaction of acetonitrile and OH radicals in air (Harris et al., 1981). Reported rate constants for the reaction of acetonitrile and OH radicals in the atmosphere and in water are 1.90 x 10-14 and 3.70 x 10-14 cm3/molecule?sec, respectively (Kurylo and Knable, 1984). The estimated lifetime of acetonitrile in the atmosphere is estimated to range from 6 to 17 months (Arijs and Brasseur, 1986).
Chemical/Physical. The estimated hydrolysis half-life of acetonitrile at 25 °C and pH 7 is >150,000 yr (Ellington et al., 1988). No measurable hydrolysis was observed at 85 °C at pH values 3.26 and 6.99. At 66.0 °C (pH 10.42) and 85.5 °C (pH 10.13), the hydrolysis half-lives based on first-order rate constants were 32.2 and 5.5 d, respectively (Ellington et al., 1987). The presence of hydroxide or hydronium ions facilitates hydrolysis transforming acetonitrile to the intermediate acetamide which undergoes hydrolysis forming acetic acid and ammonia (Kollig, 1993). Acetic acid and ammonia formed react quickly forming ammonium acetate. At an influent concentration of 1,000 mg/L, treatment with GAC resulted in an effluent concentration of 28 mg/L. The adsorbability of the carbon used was 194 mg/g carbon (Guisti et al., 1974).
Burns with a luminous flame (Windholz et al., 1983), releasing toxic fumes of hydrogen cyanide.
8.36 Metabolism
Acetonitrile metabolism in dogs was demonstrated by Lang (1894), who reported that about 20% of the nitrile administered was converted to thio-cyanate in the urine, while guinea pigs metabolized acetonitrile to a greater extent (50% of dose excreted as thiocyanate). When the animals were pre-treated with ethanol, acetonitrile metabolism was induced (Tanii and Hashimoto 1986). In rats, acetone was found to potentiate acetonitrile toxicity and elevate cyanide concentrations in the blood (Freeman and Hays 1985). Baumann et al (1933) found that rabbits injected with acetonitrile excreted 27-35% of the dose as thiocyanate, while in thyroidectomized rabbits, the excretion decreased significantly (3-5% of the dose). Thiocyanate excretion was increased notably upon feeding dessicated thyroid to these animals. Hunt (1923) found that powdered sheep thyroid protected mice against acetonitrile toxicity. However, the role played by the thyroid in the detoxication of cyanide to thiocyanate is unclear. It has been suggested that the thyroid may have a role in the microsomal cleavage of cyanide from acetonitrile other than its direct effect on sulphation of cyanide to thiocyanate.
The nature of oxidizing enzymes for nitriles in general, including acetonitrile have been studied by Ahmed and Patel (1979). The enzymes were localized in the hepatic microsomal fraction and required NADPH as a cofactor in the presence of oxygen. In recent studies on the mammalian metabolism of acetonitrile, the mechanisms of cyanide liberation, and the enzymes involved, have also been reported by Tanii and Hashimoto (1984, 1986) and Freeman and Hays (1988). These studies confirmed the role of microsomal mixed function oxidase in the metabolism of acetonitrile.
Firmin and Gray (1976) studied the fate of acetonitrile in the bacterium Pseudomonas. They found that [14C]-acetonitrile is metabolized to citrate, succinate, fumarate, malate, glutamate, pyrrolidonecarboxylic acid, and asparate. They reported that this species of bacteria metabolized acetonitrile by direct hydrolysis of the cyanide moiety to acetamide. Although it is possible that a similar reaction may occur in mammalian systems, it has not yet been reported.
8.37 storage
Acetonitrile should be used only in areas free of ignition sources, and quantities greater than 1 liter should be stored in tightly sealed metal containers in areas separate from oxidizers.
8.38 Shipping
UN1648 Acetonitrile, Hazard Class: 3; Labels: 3-Flammable liquid
8.39 Purification Methods
Commercial acetonitrile is a by-product of the reaction of propylene and ammonia to acrylonitrile. The following procedure that significantly reduces the levels of acrylonitrile, allyl alcohol, acetone and *benzene was used by Kiesel [Anal Chem 52 2230 1988]. Methanol (300mL) is added to 3L of acetonitrile fractionated at high reflux ratio until the boiling temperature rises from 64o to 80o, and the distillate becomes optically clear down to = 240nm. Add sodium hydride (1g) free from paraffin, to the liquid, reflux for 10minutes, and then distil rapidly until about 100mL of residue remains. Immediately pass the distillate through a column of acidic alumina, discarding the first 150mL of percolate. Add 5g of CaH2 and distil the first 50mL at a high reflux ratio. Discard this fraction, and collect the following main fraction. The best way of detecting impurities is by gas chromatography. Usual contaminants in commercial acetonitrile include H2O, acetamide, NH4OAc and NH3. Anhydrous CaSO4 and CaCl2 are inefficient drying agents. Preliminary treatment of acetonitrile with cold, saturated aqueous KOH is undesirable because of base-catalysed hydrolysis and the introduction of water. Drying by shaking with silica gel or Linde 4A molecular sieves removes most of the water in acetonitrile. Subsequent stirring with CaH2 until no further hydrogen is evolved leaves only traces of water and removes acetic acid. The acetonitrile is then fractionally distilled at high reflux, taking precaution to exclude moisture by refluxing over CaH2 [Coetzee Pure Appl Chem 13 429 1966]. Alternatively, 0.5-1% (w/v) P2O5 is often added to the distilling flask to remove most of the remaining water. Excess P2O5 should be avoided because it leads to the formation of an orange polymer. Traces of P2O5 can be removed by distilling from anhydrous K2CO3. Kolthoff, Bruckenstein and Chantooni [J Am Chem Soc 83 3297 1961] removed acetic acid from 3L of acetonitrile by shaking for 24hours with 200g of freshly activated alumina (which had been reactivated by heating at 250o for 4hours). The decanted solvent was again shaken with activated alumina, followed by five batches of 100-150g of anhydrous CaCl2. (Water content of the solvent was then less than 0.2%.) It was shaken for 1hour with 10g of P2O5, twice, and distilled in a 1m x 2cm column, packed with stainless steel wool and protected from atmospheric moisture by CaCl2 tubes. The middle fraction had a water content of 0.7 to 2mM. Traces of unsaturated nitriles can be removed by initially refluxing with a small amount of aqueous KOH (1mL of 1% solution per L). Acetonitrile can be dried by azeotropic distillation with dichloromethane, *benzene or trichloroethylene. Isonitrile impurities can be removed by treatment with conc HCl until the odour of isonitrile has gone, followed by drying with K2CO3 and distilling. Acetonitrile is refluxed with, and distilled from alkaline KMnO4 and KHSO4, followed by fractional distillation from CaH2. (This is better than fractionation from molecular sieves or passage through a type H activated alumina column, or refluxing with KBH4 for 24hours and fractional distillation)[Bell et al. J Chem Soc, Faraday Trans 1 73 315 1977, Moore et al. J Am Chem Soc 108 2257 1986]. Material suitable for polarography is obtained by refluxing over anhydrous AlCl3 (15g/L) for 1hour, distilling, refluxing over Li2CO3 (10g/L) for 1hour and redistilling. It is then refluxed over CaH2 (2g/L) for 1hour and fractionally distilled, retaining the middle portion. The product is not suitable for UV spectroscopy use. A better purification procedure uses refluxing over anhydrous AlCl3 (15g/L) for 1hour, distilling, refluxing over alkaline KMnO4 (10g KMnO4, 10g Li2CO3/L) for 15minutes, and distilling. A further reflux for 1hour over KHSO4 (15g/L), then distillation, is followed by refluxing over CaH2 (2g/L) for 1hour, and fractional distillation. The product is protected from atmospheric moisture and stored under nitrogen [Walter & Ramalay Anal Chem 45 165 1973]. Purificaton of "General Purity Reagent" for this purpose is not usually satisfactory because very large losses occur at the KMnO4/LiCO3 step. For electrochemical work involving high oxidation fluorides, further reflux over P2O5 (1g/mL for 0.5hours) and distilling (discarding 3% of first and last fractions) and repeating this step is necessary. The distillate is kept over molecular sieves in vacuo after degassing, for 24hours and distilling in a vacuum onto freshly activated 3A molecular sieves. The MeCN should have absorption at 200nm of <0.05 (H2O reference) and UV cutoff at ca 175nm. Also the working potential range of purified Et4N+ BF4 (0.1mol.dcm-3 in the MeCN) should be +3.0 to -2.7V vs Ag+/Ago. If these criteria are not realised then further impurities can be removed by treatment with activated neutral alumina (60 mesh) in vacuo before final molecular sieves treatment [Winfield J Fluorine Chem 25 91 1984]. Acetonitrile has been distilled from AgNO3, collecting the middle fraction over freshly activated Al2O3. After standing for two days, the liquid is distilled from the activated Al2O3. The specific conductivity should be 0.8-1.0 x 10-8 mhos [Harkness & Daggett Can J Chem 43 1215 1965]. Acetonitrile 14C is best purified by gas chromatography and is water free and distils at 81o. [Beilstein 2 H 183, 2 IV 419.]
8.40 Toxicity evaluation
If released to ambient air, acetonitrile will remain in the vapor phase where it will be degraded through reaction with photochemically produced hydroxyl radicals. The half-life of acetonitrile in ambient air has been estimated to be about 620 days. If released to soil, acetonitrile is expected to volatilize rapidly. Biodegradation in soil is not expected to be a major degradation pathway. If released to water, acetonitrile is not likely to adsorb to soil and sediment particles. Acetonitrile is expected to be removed from water bodies through volatilization, as the chemical hydrolysis and bioaccumulation potential for this chemical are low.
8.41 Incompatibilities
Incompatible with oxidizers (chlorates, nitrates, peroxides, permanganates, perchlorates, chlorine, bromine, fluorine, etc.); contact may cause fires or explosions. Keep away from alkaline materials, strong bases, strong acids, oxoacids, chlorosulfonic acid, oleum, epoxides. May accumulate static electrical charges, and may cause ignition of its vapors. Nitriles may polymerize in the presence of metals and some metal compounds. They are incompatible with acids; mixing nitriles with strong oxidizing acids can lead to extremely violent reactions. Nitriles are generally incompatible with other oxidizing agents such as peroxides and epoxides. The combination of bases and nitriles can produce hydrogen cyanide. Nitriles are hydrolyzed in both aqueous acid and base to give carboxylic acids (or salts of carboxylic acids). These reactions generate heat. Peroxides convert nitriles to amides. Nitriles can react vigorously with reducing agents. Acetonitrile and propionitrile are soluble in water, but nitriles higher than propionitrile have low aqueous solubility. They are also insoluble in aqueous acids
8.42 Waste Disposal
Consult with environmental regulatory agencies for guidance on acceptable disposal practices. Generators of waste containing this contaminant (≥100 kg/mo) must conform with EPA regulations governing storage, transportation, treatment, and waste disposal. Incineration with nitrogen oxide removal from effluent gases by scrubbers or incinerators
8.43 形态
liquid
8.44 Usage
In peptide and DNA synthesis, HPLC.Acetonitrile is utilized as a polar aprotic solvent in organic synthesis and in the purification of butadiene. It is used as a mobile phase in HPLC and in LC-MS. Aqueous two-phase systems based on acetonitrile and carbohydrates play an important character in the extraction and purification of biomolecules called vanillins.
8.45 Usage
Acetonitrile is utilized as a polar aprotic solvent in organic synthesis, and in the purification of butadiene. It is used in all the analytical laboratories as a major component of mobile phase in High Performance Liquid Chromatography (HPLC) and in Liquid Chromatography - Mass Spectrometry (LC-MS). It is used for the extraction of fatty acids, spinning fibers and casting and molding of plastic materials. Aqueous two-phase systems based on acetonitrile and carbohydrates play an important character in the extraction and purification of biomolecules called vanillins. It acts as a stabilizer for the chlorinated solvents, and finds use in the production of DNA oligonucleotides.
8.46 Usage
It is utilized as a polar aprotic solvent in organic synthesis and in the purification of butadiene. It is used as a mobile phase in HPLC and in LC-MS. Aqueous two-phase systems based on acetonitrile and carbohydrates play an important character in the extraction and purification of biomolecules called vanillins.
8.47 Usage
Acetonitrile is utilized as a polar aprotic solvent in organic synthesis and in the purification of butadiene. Aqueous two-phase systems based on acetonitrile and carbohydrates play an important character in the extraction and purification of biomolecules called vanillins.
8.48 Usage
Acetonitrile is used as a mobile phase in high performance liquid chromatography and liquid chromatography coupled with mass spectrometry.
8.49 Usage
It is used as a mobile phase in High Performance Liquid Chromatography and Liquid Chromatography coupled with Mass Spectrometry.
8.50 Usage
Solvent for LC-MS analysisAcetonitrile is used as a mobile phase in high performance liquid chromatography and liquid chromatography coupled with mass spectrometry.
8.51 Usage
Suitable for gradient HPLCAcetonitrile is used as a mobile phase in High Performance Liquid Chromatography and Liquid Chromatography coupled with Mass Spectrometry.
9. Computational chemical data
  • Molecular Weight: 41.05192g/mol
  • Molecular Formula: C2H3N
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0
  • Exact Mass: 41.026549100
  • Monoisotopic Mass: 41.026549100
  • Complexity: 29.3
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 23.8
  • Heavy Atom Count: 3
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcQBCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAAAACBAAACAAAAAAAQBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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