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3-Bromopropene(CAS No. 106-95-6)

3-Bromopropene C3H5Br (cas 106-95-6) Molecular Structure

106-95-6 Structure

Identification and Related Records

【Name】
3-Bromopropene
【Iupac name】
3-bromoprop-1-ene
【CAS Registry number】
106-95-6
【Synonyms】
Allyl bromide
3-Bromo-1-propene
ALLYLBROMIDE
3-Bromo Propene
3-bromopropylene
【EINECS(EC#)】
203-446-6
【Molecular Formula】
C3H5Br (Products with the same molecular formula)
【Molecular Weight】
120.98
【Inchi】
InChI=1/C3H5Br/c1-2-3-4/h2H,1,3H2
【InChIKey】
BHELZAPQIKSEDF-UHFFFAOYSA-N
【Canonical SMILES】
C=CCBr
【MOL File】
106-95-6.mol

Chemical and Physical Properties

【Appearance】
clear to light yellow liquid
【Density】
1.398
【Melting Point】
-119℃
【Boiling Point】
70-71℃
【Vapour】
153mmHg at 25°C
【Refractive Index】
1.468-1.47
【Flash Point】
-1℃
【Water】
insoluble
【Solubilities】
very slight soluble
【Color/Form】
Colorless to light yellow liquid
【Stability】
Stable. Flammable. Incompatible with strong oxidizing agents.
【HS Code】
29033036
【Storage temp】
2-8°C
【Spectral properties】
Index of refraction: 1.46545 at 20 deg C/D
SADTLER REFERENCE NUMBER: 2539 (IR, PRISM)
IR: 6163 (Coblentz Society Spectral Collection)
UV: 5-9 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York)
NMR: 24 (Varian Associates NMR Spectra Catalogue)
MASS: 20504 (NIST/EPA/MSDC Mass Spectral Database 1990 version); 1292 Atlas of Mass Spectral Data, John Wiley & Sons, New York)
Raman: 35 (Dollish et al., Characteristic Raman Frequencies of Organic Compounds, John Wiley & Sons, New York)
Raman: 35 (Dollish et al., Characteristic Raman Frequencies of Organic Compounds, John Wiley & Sons, New York)
【Computed Properties】
Molecular Weight:120.9758 [g/mol]
Molecular Formula:C3H5Br
XLogP3:1.8
H-Bond Donor:0
H-Bond Acceptor:0
Rotatable Bond Count:1
Exact Mass:119.957463
MonoIsotopic Mass:119.957463
Topological Polar Surface Area:0
Heavy Atom Count:4
Formal Charge:0
Complexity:17.2
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Hydrophobe Count:2
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:3

Safety and Handling

【Hazard Codes】
F:Flammable
【Risk Statements】
R11;R23/25;R34;R50
【Safety Statements 】
S16;S36/37/39;S45;S61
【HazardClass】
3
【Safety】

Hazard Codes:?FlammableF,ToxicT,DangerousN
Risk Statements: 11-23/25-34-50
R11:Highly flammable.?
R23/25:Toxic by inhalation and if swallowed.?
R34:Causes burns.?
R50:Very toxic to aquatic organisms.
Safety Statements: 16-26-36/37/39-45-60-61
S16:Keep away from sources of ignition.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
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.)?
S60:This material and its container must be disposed of as hazardous waste.?
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
RIDADR: UN 1099 3/PG 1
WGK Germany: 2
RTECS: UC7090000
F: 8-19
HazardClass: 3
PackingGroup: I

【PackingGroup 】
I
【Skin, Eye, and Respiratory Irritations】
Irritation of eyes and respiratory tract.
【Cleanup Methods】
Spill or leak procedures: Releases may require isolation or evacuation. Eliminate all ignition sources. Stop or control the leak, if this can be done without undue risk. Use appropriate foam to blanket release and supress vapors. Absorb in noncombustible material for proper disposal.
【Transport】
UN 1099
【Fire Fighting Procedures】
Water may be ineffective.
Use dry chemical, foam, carbon dioxide, or water spray. Water may be ineffective. Use water spray to keep fire-exposed containers cool. Approach fire from upwind to avoid hazardous vapors and toxic decomp products.
If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped or safely confined. Use water in flooding quantities as fog. Solid streams of water may spread fire. 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.
【Fire Potential】
Dangerous fire and explosion hazard when exposed to heat or flame.
【Formulations/Preparations】
Grade: Technically pure (95% minimum purity by bromine titration).
Grades or Purity: Commercial
【DOT Emergency Guidelines】
/GUIDE 131: FLAMMABLE LIQUIDS-TOXIC/ Health: TOXIC; may be fatal if inhaled, ingested or absorbed through skin. Inhalation or contact with some of these materials will irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.
/GUIDE 131: FLAMMABLE LIQUIDS-TOXIC/ 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 and poison 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 131: FLAMMABLE LIQUIDS-TOXIC/ 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 131: FLAMMABLE LIQUIDS-TOXIC/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible.
/GUIDE 131: FLAMMABLE LIQUIDS-TOXIC/ Evacuation: ... 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 131: FLAMMABLE LIQUIDS-TOXIC/ 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. Move containers from fire area if you can do it without risk. Dike fire control water for later disposal; do not scatter the material. Use water spray or fog; do not use straight streams. 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 131: FLAMMABLE LIQUIDS-TOXIC/ Spill or Leak: Fully encapsulating, vapor protective clothing should be worn for spills and leaks with no fire. 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. Small spills: Absorb with earth, sand or other non-combustible material and transfer to containers for later disposal. 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 131: FLAMMABLE LIQUIDS-TOXIC/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Do not use mouth-to-mouth method if victim ingested or inhaled the substance; give artificial respiration with the aid of a pocket mask equipped with a one-way valve or other proper respiratory medical device. 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. Keep victim warm and quiet. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin. Effects of exposure (inhalation, ingestion or skin contact) to substance may be delayed. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves.
【Reactivities and Incompatibilities】
Reacts with oxidizing materials, alkalies.
【Other Preventative Measures】
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.
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.
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.
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.
【Protective Equipment and Clothing】
Irritation of eyes and respiratory tract.
【Specification】

Classification Code of 3-Bromopropene (CAS NO.106-95-6 ): Agricultural Chemical; Fungicide, bactericide, wood; preservative; Mutation data; Tumor data
Reactivity Profile: Allyl bromide decomposes upon heating and exposure to light, forming HBr (a strong reducing agent). Reacts violently with oxidizing agents. Can react exothermically with reducing agents to release hydrogen gas. In the presence of various catalysts (such as acids) or initiators, may undergo exothermic addition polymerization reactions.
Health Hazard: Inhalation of vapor irritates mucous membranes and causes dizziness, headache, and lung irritation.??
Storage: Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a cool, dry place. Keep container closed when not in use. Flammables-area.

【Octanol/Water Partition Coefficient】
log Kow = 1.79
【Disposal Methods】
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

Reaction of hydrogen bromide and allyl alcohol; partial dehydrobromination of dibromopropane and separation of isomers.
Prepared from hydrobromic acid and allyl alcohol; ... from triphenylphosphite, allyl alcohol and benzyl bromide.
U.S. Production

This chemical is listed as a High Production Volume (HPV) (65FR81686; http://www.epa.gov/opptintr/chemrtk/hpvchmlt.htm). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B; 51FR21438; http://www.epa.gov/oppt/iur/index.htm).
(1998) > 10 thousand to 500 thousand pounds
(2002) > 10 thousand to 500 thousand pounds
【Usage】

Manufacture of other allyl compounds.

Biomedical Effects and Toxicity

【Pharmacological Action】
Inhalation of vapor irritates mucous membranes and causes dizziness, headache, and lung irritation. Contact with liquid irritates eyes and skin. Ingestion causes irritation of mouth and stomach.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 230(SRC), determined from a log Kow of 1.79(2) and a regression-derived equation(3), indicates that allyl bromide is expected to have moderate mobility in soil(SRC). Volatilization of allyl bromide from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 1.1X10-2 atm-cu m/mole(SRC), using a fragment constant estimation method(4). Allyl bromide is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 140 mm Hg(SRC), determined from a fragment constant method(5). Based on BOD values of 56 and 74% in 5 days using sewage sludge(6), biodegradation may be an important environmental fate process in soil(SRC).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 230(SRC), determined from a log Kow of 1.79(2) and a regression-derived equation(3), indicates that allyl bromide is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 1.1X10-2 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 3 hours and 4 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 5(SRC), from its log Kow(2) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Based on BOD values of 56 and 74% in 5 days using sewage sludge(8), biodegradation may be an important environmental fate process in water(SRC).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), allyl bromide, which has an estimated vapor pressure of 140 mm Hg at 25 deg C(SRC), determined from a fragment constant method(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase allyl bromide is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 20 hours(SRC), calculated from its rate constant of 2.0X10-11 cu cm/molecule-sec at 25 deg C(SRC), that was derived using a structure estimation method(3). In addition, vapor-phase allyl bromide will react with ozone with a half-life of 7 days(SRC) calculated from an estimated rate constant of 1.5X10-16 cu cm/ molecule-sec(SRC), that was derived using a structure estimation method(3). Allyl bromide does not contain chromophores that absorb at wavelengths >290 nm and therefore is not expected to be susceptible to direct photolysis by sunlight(SRC).

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