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Benzyl bromide(CAS No. 100-39-0)

Benzyl bromide C7H7Br (cas 100-39-0) Molecular Structure

100-39-0 Structure

Identification and Related Records

【Name】
Benzyl bromide
【CAS Registry number】
100-39-0
【Synonyms】
alpha-Bromophenylmethane
alpha-Bromotoluene
Benzyl bromide/alpha-Bromotoluene
Benzyl bromide, (a-Bromotoluene)
3b-Hydroxy-5A-Androstane-17-ONE
【EINECS(EC#)】
202-847-3
【Molecular Formula】
C7H7Br (Products with the same molecular formula)
【Molecular Weight】
171.04
【Inchi】
InChI=1/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
【InChIKey】
AGEZXYOZHKGVCM-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC=C(C=C1)CBr
【MOL File】
100-39-0.mol

Chemical and Physical Properties

【Appearance】
clear to light yellow liquid
【Density】
1.438
【Melting Point】
-3℃
【Boiling Point】
198-199℃
【Vapour】
0.506mmHg at 25°C
【Refractive Index】
1.5742-1.5762
【Flash Point】
86℃
【Water】
insoluble SOLVENT
【Solubilities】
insoluble SOLVENT
【Color/Form】
Clear, refractive liquid
Colorless to yellow liq
Lacrimatory liquid
【Stability】
Stable. Combustible. Incompatible with strong oxidizing agents.
【Storage temp】
Store at RT.
【Spectral properties】
Index of refraction: 1.5752 @ 20 deg C/D
MAX ABSORPTION (ISOOCTANE): 224.5 NM (LOG E= 3.87)
IR: 327 (Sadtler Research Laboratories IR Grating Collection)
UV: 660 (Sadtler Research Laboratories Spectral Collection)
NMR: 154 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
MASS: 62386 (NIST/EPA/MSDC Mass Spectral Database, 1990 version); 1119 (Atlas of Mass Spectral Data, John Wiley and Sons, NY)
【Computed Properties】
Molecular Weight:171.03448 [g/mol]
Molecular Formula:C7H7Br
XLogP3:2.9
H-Bond Donor:0
H-Bond Acceptor:0
Rotatable Bond Count:1
Exact Mass:169.973113
MonoIsotopic Mass:169.973113
Topological Polar Surface Area:0
Heavy Atom Count:8
Formal Charge:0
Complexity:55.4
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:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
Xi:Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
S2;S39
【HazardClass】
6.1
【Safety】
Hazard Codes:Xi
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:39-2
39:Wear eye/face protection
2:Keep out of the reach of children
RIDADR:UN 1737 6.1/PG 2
WGK Germany:2
HazardClass:6.1
PackingGroup:II
Hazardous Substances Data:100-39-0(Hazardous Substances Data)
【PackingGroup 】
II
【Sensitive】
Moisture Sensitive/Light Sensitive
【Skin, Eye, and Respiratory Irritations】
Intensely irritating and corrosive to skin eyes and mucous membranes.
【Transport】
UN 1737
【Fire Fighting Procedures】
Water spray, dry chemical, foam or carbon dioxide is effective. Water is effective not only for dispersing of leaked chemicals prior to its ignition, but also for cooling fire-exposed containers.
If material on fire or involved in fire: Extinguish fire using agent suitable for type of surrounding fire. (Material itself does not burn or burns with difficulty.) Use water in flooding quantities as fog. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Solid streams of water may be ineffective. Use "alcohol" foam, dry chemical or carbon dioxide.
【Formulations/Preparations】
Grade: commercial
Grades: Purified grades.
Grade: 98% purity
【DOT Emergency Guidelines】
/GUIDE 156: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE/WATER-SENSITIVE)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. Substance will react with water (some violently) releasing flammable, toxic or corrosive gases and runoff. When heated, vapors may form explosive mixtures with air: indoors, outdoors and sewers explosion hazards. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapors may travel to source of ignition and flash back. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated or if contaminated with water.
/GUIDE 156: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE/WATER-SENSITIVE)/ Health: TOXIC; inhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns or death. Contact with molten substance may cause severe burns to skin and eyes. Reaction with water or moist air will release toxic, corrosive or flammable gases. Reaction with water may generate much heat which will increase the concentration of fumes in the air. Fire will produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution.
/GUIDE 156: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE/WATER-SENSITIVE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate enclosed areas.
/GUIDE 156: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE/WATER-SENSITIVE)/ 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 156: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE/WATER-SENSITIVE)/ 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 156: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE/WATER-SENSITIVE)/ Fire: Note: Most foams will react with the material and release corrosive/toxic gases. Small fires: CO2, dry chemical, dry sand, alcohol-resistant foam. Large fires: Water spray, fog or alcohol-resistant foam. ... Move containers from fire area if you can do it without risk. 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. Do not get water inside containers. 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.
/GUIDE 156: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE/WATER-SENSITIVE)/ 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 damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. A vapor suppressing foam may be used to reduce vapors. ... DO NOT GET WATER on spilled substance or inside containers. Use water spray to reduce vapors or divert vapor cloud drift. Avoid allowing water runoff to contact spilled material. Prevent entry into waterways, sewers, basements or confined areas. Small spills: Cover with DRY earth, DRY sand, or other non-combustible material followed with plastic sheet to minimize spreading or contact with rain. Use clean non-sparking tools to collect material and place it into loosely covered plastic containers for later disposal.
/GUIDE 156: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE/WATER-SENSITIVE)/ 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. For minor skin contact, avoid spreading material on unaffected skin. Keep victim warm and quiet. 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】
Decomposes rapidly in presence of all common metals except nickel and lead, liberating heat and hydrogen bromide.
Reacts slowly /with water/ to generate hydrogen bromide (hydrobromic acid).
Redistilled /benzyl/ bromide was stored over 4A molecular sieve previously activated at 300 deg C. After 8 days the closed bottle burst from internal pressure of hydrogen bromide. This was attributed to the sieve catalysing a Freidel-Craft type intermolecular condensation-polymerization with liberation of hydrogen bromide.
Reacts violently with bases, magnesium and strong oxidants.
【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.
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.
If material not on fire and not involved in fire: Keep material out of water sources and sewers. Build dikes to contain flow as necessary. Use water spray to knock-down vapors.
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】
Intensely irritating and corrosive to skin eyes and mucous membranes.
【Specification】

Clear light amber liquid
Safety Statements:39-2
39:Wear eye/face protection
2:Keep out of the reach of children
【Octanol/Water Partition Coefficient】
log Kow = 2.92
【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.
Spillage Disposal: Wear eye protection, laboratory coat and nitrile rubber gloves. Depending on the size of the spill, breathing apparatus may be required. Cover the spill with a 1:1:1 mixture by weight of sodium carbonate or calcium carbonate. Clay cat litter (bentonite) and sand. When the benzyl bromide has been absorbed, scoop the mixture into a plastic container and package for disposal by burning /in incinerator equipped with air pollution control equipment/. Wash site of spillage with soap and water.
Waste Disposal: Package Lots. Place in a separate, labeled container for recycling or disposal by burning. Dissolve the compound in a flammable solvent and burn in a furnace /incinerator/ equipped with an afterburner and scrubber.
Waste disposal: Small Quantities. Wear nitrile rubber gloves, laboratory coat and eye protection. Work in the fume hood. Place 7.9 g (0.12 mol) of 85% potassium hydroxide pellets in a 100-ml 3-necked round-bottom flask equipped with a stirrer, water-cooled condenser, dropping funnel and heating mantle or steam bath. With brisk stirring, 31.5 mL of 95% ethanol is added rapidly. The potassium hydroxide dissolves within a few minutes, causing the temperature of the solution to rise to about 55 deg C. Heat the solution to gentle reflux and add the benzyl bromide (17.2 g, 0.1 mol) dropwise at such a rate to maintain gentle reflux. Heat under reflux with stirring (to prevent bumping) for a further 2 hours. Cool, dilute the reaction mixture with water and wash into the drain with 50 times its volumes of water.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

BROMINATION OF TOLUENE; REACTION OF BENZYL ALCOHOL AND HYDROBROMIC ACID
... BY ACTION OF BROMINE ON TOLUENE IN UV LIGHT
... BY ACTION OF BROMINE ON DIBENZYL ETHER.
U.S. Production

(1972) GREATER THAN 9.08X10+5 GRAMS
(1975) GREATER THAN 9.08X10+5 GRAMS

Biomedical Effects and Toxicity

【Pharmacological Action】
Inhalation causes irritation of nose and throat; severe exposure may cause pulmonary edema. Vapors cause severe eye irritation; liquid can burn eyes. Skin contact causes irritation. Ingestion causes irritation of mouth and stomach.
【Biomedical Effects and Toxicity】
The substance can be absorbed into the body by inhalation and by ingestion.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 920(SRC), determined from a log Kow of 2.92(2) and a regression-derived equation(3), indicates that benzyl bromide is expected to have low mobility in soil(SRC). However, mobility in soil will be mitigated by hydrolysis (SRC). Volatilization of benzyl bromide from moist soil surfaces is not is expected to be important based on a hydrolysis half-life of 79 mins at 25 deg C(4). Benzyl bromide is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.45 mm Hg(5).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 920(SRC), determined from a log Kow of 2.92(2) and a regression-derived equation(3), indicates that benzyl bromide is expected to adsorb to suspended solids and sediment(SRC). However, adsorption to suspended solids and sediment will be mitigated by hydrolysis (SRC). If released to water, benzyl bromide is expected to undergo chemical hydrolysis with a half-life of 79 minutes at 25 deg C(4). Due to the reactivity of benzyl bromide, volatilization, bioaccumulation in aquatic organisms, and adsorption to suspended solids and sediments in water are not expected to be important fate processes(SRC).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), benzyl bromide, which has a vapor pressure of 0.45 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(SRC). Vapor-phase benzyl 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 7.1 days(SRC), calculated from its rate constant of 2.3X10-12 cu cm/molecule-sec at 25 deg C(SRC) that was derived using a structure estimation method(3).

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