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Home> Hot Product Listed B   > Benzyl bromide

Benzyl bromide

CAS No.:100-39-0
EINECS(EC#):202-847-3
Molecular Weight:171.04
Molecular Formula:C7H7Br (Products with the same molecular formula)
MOL File:100-39-0.mol
Names and Identifiers
Synonyms

3b-Hydroxy-5A-Androstane-17-ONE Benzyl bromide, (a-Bromotoluene)Benzyl bromide Benzyl bromide/alpha-Bromotoluenealpha-Bromophenylmethane alpha-Bromotoluene

Inchi
InChI=1/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
InChkey
AGEZXYOZHKGVCM-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C=C1)CBr
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)
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.
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE INDIVIDUAL INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
Contract Chemicals Ltd 2013
more >
MSDS

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SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name benzyl bromide

1.2 Other means of identification

Product number -
Other names A-BROMOTOLUENE

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

Company XiXisys.com
Address XiXisys.com
Telephone XiXisys.com
Fax XiXisys.com

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

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

Response

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

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

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.

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

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

3.Composition/information on ingredients

3.1 Substances

Chemical name Common names and synonyms CAS number EC number Concentration
benzyl bromide benzyl bromide 100-39-0 none 100%

4.First-aid measures

4.1 Description of necessary first-aid measures

General advice

Consult a physician. Show this safety data sheet to the doctor in attendance.

If inhaled

Fresh air, rest. Refer for medical attention.

In case of skin contact

Remove contaminated clothes. Rinse and then wash skin with water and soap.

In case of eye contact

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

If swallowed

Rinse mouth. Do NOT induce vomiting. Give one or two glasses of water to drink. Refer for medical attention .

4.2 Most important symptoms/effects, acute and delayed

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. (USCG, 1999)

4.3 Indication of immediate medical attention and special treatment needed, if necessary

Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand-valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR as necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Aromatic hydrocarbons and related compounds/

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

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.

5.2 Specific hazards arising from the chemical

Special Hazards of Combustion Products: Irritating hydrogen bromide gas may be formed. Behavior in Fire: Forms vapor that is a powerful tear gas. (USCG, 1999)

5.3 Special protective actions for fire-fighters

Wear self-contained breathing apparatus for firefighting if necessary.

6.Accidental release measures

6.1 Personal precautions, protective equipment and emergency procedures

Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8.

6.2 Environmental precautions

Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Personal protection: chemical protection suit including self-contained breathing apparatus.

6.3 Methods and materials for containment and cleaning up

Evacuate and restrict persons not wearing protective equipment from area of spill or leak until cleanup is complete. Remove all ignition sources. Ventilate area of spill or leak. ... If material or contaminated runoff enters waterways, notify downstream users of potentially contaminated waters.

7.Handling and storage

7.1 Precautions for safe handling

Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2.

7.2 Conditions for safe storage, including any incompatibilities

Separated from strong oxidants, strong bases and food and feedstuffs. Dry. Well closed.In general, materials which are toxic as stored or which can decomposition into toxic components due to heat, moisture, acids, or acid fumes, should be stored in cool, well ventilated place, out of sun, away from area of high fire hazard and should be periodically inspected and monitored. Incompatible materials should be isolated.

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

no data available

Biological limit values

no data available

8.2 Appropriate engineering controls

Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

8.3 Individual protection measures, such as personal protective equipment (PPE)

Eye/face protection

Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection

Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it.

Respiratory protection

Wear dust mask when handling large quantities.

Thermal hazards

no data available

9.Physical and chemical properties

Physical state clear to light yellow liquid
Colour Clear, refractive liquid
Odour Very sharp; pungent; like tear gas
Melting point/ freezing point 202\u00b0C(lit.)
Boiling point or initial boiling point and boiling range 74\u00b0C/1.3mmHg(lit.)
Flammability Combustible. Gives off irritating or toxic fumes (or gases) in a fire.
Lower and upper explosion limit / flammability limit no data available
Flash point 79\u00b0C(lit.)
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility Reaction
Partition coefficient n-octanol/water (log value) log Kow = 2.92
Vapour pressure 0.506mmHg at 25\u00b0C
Density and/or relative density 1.438
Relative vapour density 5.8 (vs air)
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Stable under recommended storage conditions.

10.3 Possibility of hazardous reactions

Combustible. Gives off irritating or toxic fumes (or gases) in a fire.BENZYL BROMIDE reacts with water, alcohols, common metals (except nickel and lead), bases, amines and oxidizing agents. . This material stored over activated 4A molecular sieve burst a bottle due to condensation-polymerization reaction with generation of HBr gas, [Chem. Eng. News, 1979, 57(12), 74].

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

Decomposes rapidly in presence of all common metals except nickel and lead, liberating heat and hydrogen bromide.

10.6 Hazardous decomposition products

The substance decomposes slowly on contact with water producing hydrogen bromide.

11.Toxicological information

Acute toxicity

  • Oral: no data available
  • Inhalation: no data available
  • Dermal: no data available

Skin corrosion/irritation

no data available

Serious eye damage/irritation

no data available

Respiratory or skin sensitization

no data available

Germ cell mutagenicity

no data available

Carcinogenicity

no data available

Reproductive toxicity

no data available

STOT-single exposure

no data available

STOT-repeated exposure

no data available

Aspiration hazard

no data available

12.Ecological information

12.1 Toxicity

  • Toxicity to fish: no data available
  • Toxicity to daphnia and other aquatic invertebrates: no data available
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

no data available

12.3 Bioaccumulative potential

An estimated BCF of 39 was calculated in fish for benzyl bromide(SRC), using a log Kow of 2.92(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is moderate(SRC). However, bioconcentration is expected to be attenuated by hydrolysis(SRC), with a calucalted chemical hydrolysis half-life of 79 minutes(4).

12.4 Mobility in soil

The Koc of benzyl bromide is estimated as 340(SRC), using a log Kow of 2.92(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that benzyl bromide is expected to have moderate mobility in soil. However, adsorption on moist soil is expected to be attenuated by hydrolysis(SRC), with a calucalted chemical hydrolysis half-life of 79 minutes(4).

12.5 Other adverse effects

no data available

13.Disposal considerations

13.1 Disposal methods

Product

The material can be disposed of by removal to a licensed chemical destruction plant or by controlled incineration with flue gas scrubbing. Do not contaminate water, foodstuffs, feed or seed by storage or disposal. Do not discharge to sewer systems.

Contaminated packaging

Containers can be triply rinsed (or equivalent) and offered for recycling or reconditioning. Alternatively, the packaging can be punctured to make it unusable for other purposes and then be disposed of in a sanitary landfill. Controlled incineration with flue gas scrubbing is possible for combustible packaging materials.

14.Transport information

14.1 UN Number

ADR/RID: UN1737 IMDG: UN1737 IATA: UN1737

14.2 UN Proper Shipping Name

ADR/RID: BENZYL BROMIDE
IMDG: BENZYL BROMIDE
IATA: BENZYL BROMIDE

14.3 Transport hazard class(es)

ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1

14.4 Packing group, if applicable

ADR/RID: II IMDG: II IATA: II

14.5 Environmental hazards

ADR/RID: no IMDG: no IATA: no

14.6 Special precautions for user

no data available

14.7 Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code

no data available

15.Regulatory information

15.1 Safety, health and environmental regulations specific for the product in question

Chemical name Common names and synonyms CAS number EC number
benzyl bromide benzyl bromide 100-39-0 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Listed.
EC Inventory Listed.
United States Toxic Substances Control Act (TSCA) Inventory Listed.
China Catalog of Hazardous chemicals 2015 Listed.
New Zealand Inventory of Chemicals (NZIoC) Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Listed.
Vietnam National Chemical Inventory Not Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Listed.

16.Other information

Information on revision

Creation Date Aug 10, 2017
Revision Date Aug 10, 2017

Abbreviations and acronyms

  • CAS: Chemical Abstracts Service
  • ADR: European Agreement concerning the International Carriage of Dangerous Goods by Road
  • RID: Regulation concerning the International Carriage of Dangerous Goods by Rail
  • IMDG: International Maritime Dangerous Goods
  • IATA: International Air Transportation Association
  • TWA: Time Weighted Average
  • STEL: Short term exposure limit
  • LC50: Lethal Concentration 50%
  • LD50: Lethal Dose 50%
  • EC50: Effective Concentration 50%

References

  • IPCS - The International Chemical Safety Cards (ICSC), website: http://www.ilo.org/dyn/icsc/showcard.home
  • HSDB - Hazardous Substances Data Bank, website: https://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm
  • IARC - International Agency for Research on Cancer, website: http://www.iarc.fr/
  • eChemPortal - The Global Portal to Information on Chemical Substances by OECD, website: http://www.echemportal.org/echemportal/index?pageID=0&request_locale=en
  • CAMEO Chemicals, website: http://cameochemicals.noaa.gov/search/simple
  • ChemIDplus, website: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp
  • ERG - Emergency Response Guidebook by U.S. Department of Transportation, website: http://www.phmsa.dot.gov/hazmat/library/erg
  • Germany GESTIS-database on hazard substance, website: http://www.dguv.de/ifa/gestis/gestis-stoffdatenbank/index-2.jsp
  • ECHA - European Chemicals Agency, website: https://echa.europa.eu/

Disclaimer: The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. We as supplier shall not be held liable for any damage resulting from handling or from contact with the above product.

Precursor and Product
Computational chemical data

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