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Bromobenzene

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Name Bromobenzene EINECS 203-623-8
CAS No. 108-86-1 Density 1.486 g/cm3
Solubility insoluble in water Melting Point -31 °C
Formula C6H5Br Boiling Point 154.219 °C at 760 mmHg
Molecular Weight 157.02 Flash Point 51.111 °C
Transport Information UN 2514 3/PG 3 Appearance colourless liquid
Safety 61-45-36/37 Risk Codes 10-38-51/53-39/23/24/25-23/24/25
Molecular Structure Molecular Structure of 108-86-1 (Bromobenzene) Hazard Symbols IrritantXi,DangerousN
Synonyms

Benzene, bromo-;Monobromobenzene;Benzene,bromo-;10005-81-9;NCI-C55492;Bromobenzene [UN2514] [Flammable liquid];

 

Chemistry

Molecule structure of Bromobenzene (CAS NO.108-86-1):

IUPAC Name: Bromobenzene 
Molecular Weight: 157.0079 g/mol
Molecular Formula: C6H5Br 
Density: 1.486 g/cm3 
Melting Point: -31 °C
Boiling Point: 154.2 °C at 760 mmHg 
Flash Point: 51.1 °C
Index of Refraction: 1.555
Molar Refractivity: 33.94 cm3
Molar Volume: 105.6 cm3
Surface Tension: 35.4 dyne/cm 
Enthalpy of Vaporization: 37.49 kJ/mol
Vapour Pressure: 4.12 mmHg at 25 °C 
Storage Temp.: 2-8 °C
Water Solubility: insoluble. <0.1 g/100 mL at 20.5 °C
Stability: stable. incompatible with strong oxidizing agents.
XLogP3: 3
Exact Mass: 155.957463
MonoIsotopic Mass: 155.957463
Canonical SMILES: C1=CC=C(C=C1)Br
InChI: InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H
InChIKey: QARVLSVVCXYDNA-UHFFFAOYSA-N
EINECS: 203-623-8
Product Categories: Pharmaceutical Intermediates;Organics;BENZENE BASED BROMO;Analytical Chemistry;Standard Solution of Volatile Organic Compounds for Water & Soil Analysis;Standard Solutions (VOC);Chemical Class;C6Essential Chemicals;Aryl;Halogenated Hydrocarbons;Reagent Plus;Routine Reagents;A-BAlphabetic;Alpha Sort;B;BI - BZChemical Class;Bromo;Halogenated;Volatiles/ Semivolatiles

Uses

 Bromobenzene can be used to prepare the corresponding Grignard reagent, phenylmagnesium bromide which can be used in a number of fashions, e.g. the reaction with carbon dioxide to prepare benzoic acid. It is also used in the production of drugs.

Toxicity Data With Reference

1.    

mnt-mus-ipr:125 mg/kg/24H

    MUTAEX    Mutagenesis. 2 (1987),111.
2.    

ipr-mus LD50:817 mg/kg

    MUTAEX    Mutagenesis. 2 (1987),111.
3.    

orl-gpg LD50:1700 mg/kg

    85GMAT    Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure Izmerov, N.F., et al.,Moscow, USSR.: Centre of International Projects, GKNT,1982,28.
4.    

orl-rbt LD50:3300 mg/kg

    85GMAT    Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure Izmerov, N.F., et al.,Moscow, USSR.: Centre of International Projects, GKNT,1982,28.
5.    

orl-rat LD50:2699 mg/kg

    GTPZAB    Gigiena Truda i Professionalnye Zabolevaniia. Labor Hygiene and Occupational Diseases. 19 (9)(1975),36.
6.    

orl-uns LD50:2700 mg/kg

    GTPZAB    Gigiena Truda i Professionalnye Zabolevaniia. Labor Hygiene and Occupational Diseases. 32 (10)(1988),25.
7.    

ipr-rat LD50:3882 mg/kg

    TXAPA9    Toxicology and Applied Pharmacology. 83 (1986),108.
8.    

ihl-rat LC50:20,411 mg/m3

    GTPZAB    Gigiena Truda i Professionalnye Zabolevaniia. Labor Hygiene and Occupational Diseases. 19 (9)(1975),36.
9.    

ipr-rat LD50:3882 mg/kg

    TXAPA9    Toxicology and Applied Pharmacology. 83 (1986),108.
 

Consensus Reports

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

Safety Profile

Hazard Codes: IrritantXi, DangerousN, FlammableF, ToxicT
Risk Statements: 10-38-51/53-39/23/24/25-23/24/25 
R10:Flammable. 
R38:Irritating to skin. 
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. 
R39:Danger of very serious irreversible effects. 
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 61-45-36/37 
S61:Avoid release to the environment. Refer to special instructions / safety data sheets. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 
S36/37:Wear suitable protective clothing and gloves.
RIDADR: UN 2514 3/PG 3
WGK Germany: 2
RTECS: CY9000000
HazardClass: 3
PackingGroup: III
Moderately toxic by ingestion, subcutaneous, and intraperitoneal routes. Mildly toxic by inhalation. An eye and mucous membrane irritant. Mutation data reported. Flammable liquid when exposed to heat, sparks, or flame. Can react with oxidizing materials. To fight fire, use water to blanket fire, foam, CO2, water spray or mist, dry chemical. Violent reaction with bromobutane + sodium when heated above 30°C. When heated to decomposition it emits toxic fumes of Br. See also BROMIDES.

Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

Specification

 Bromobenzene (CAS NO.108-86-1) is also named as AI3-09059 ; Benzene, bromo- ; CCRIS 5887 ; HSDB 47 ; Monobromobenzene ; NCI-C55492 ; NSC 6529 ; Phenyl bromide . Bromobenzene (CAS NO.108-86-1) is colourless liquid with a pungent odor. It is insoluble in water, soluble in benzene, alcohol, ether, chlorobenzene and other organic solvents. Vapors are heavier than air. It is flammable. Bromobenzene may be sensitive to light. It may react with oxidizing agents. Contact with liquid causes irritation of eyes and mild irritation of skin. Ingestion causes mild irritation of mouth and stomach. It may produce irritating hydrogen bromide and other gases in fire.

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