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| CAS No.: | 108-86-1 |
|---|---|
| Name: | Bromobenzene |
| Article Data: | 542 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H5Br |
| Molecular Weight: | 157.01 |
| Synonyms: | Benzene, bromo-;Monobromobenzene;Benzene,bromo-;10005-81-9;NCI-C55492;Bromobenzene [UN2514] [Flammable liquid]; |
| EINECS: | 203-623-8 |
| Density: | 1.486 g/cm3 |
| Melting Point: | -31 °C |
| Boiling Point: | 154.219 °C at 760 mmHg |
| Flash Point: | 51.111 °C |
| Solubility: | insoluble in water |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 Xi, N
|
| Risk Codes: | 10-38-51/53-39/23/24/25-23/24/25 |
| Safety: | 61-45-36/37 |
| Transport Information: | UN 2514 3/PG 3 |
| PSA: | 0.00000 |
| LogP: | 2.44910 |
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| Conditions | Yield |
|---|---|
| With potassium carbonate; iron pentacarbonyl In methanol at 60℃; under 760 Torr; for 48h; | 98% |
| With butyl magnesium bromide; zirconocene dichloride In tetrahydrofuran for 1h; Ambient temperature; | 98% |
| With tris-(trimethylsilyl)silane In acetonitrile for 24h; Schlenk technique; Inert atmosphere; Irradiation; | 93% |
| Conditions | Yield |
|---|---|
| With carbon dioxide; bromine at 40℃; under 187519 Torr; for 2h; Supercritical conditions; Green chemistry; | 100% |
| With lead(II,IV) oxide; trifluoroacetic acid; potassium bromide at 20℃; Product distribution; reagents ratio; | 96% |
| With gold(III) chloride; N-Bromosuccinimide In 1,2-dichloro-ethane at 80℃; for 24h; Inert atmosphere; regioselective reaction; | 94% |
- 201230-82-2
carbon monoxide
- 589-87-7
1,4-bromoiodobenzene
A
- 108-86-1
bromobenzene
B
- 1122-91-4
4-bromo-benzaldehyde
C
- 71-43-2
benzene
| Conditions | Yield |
|---|---|
| With tri-n-butyl-tin hydride; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 50℃; under 2280 Torr; | A 9 % Chromat. B 70% C 4 % Chromat. |
| With tri-n-butyl-tin hydride; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 50℃; under 2280 Torr; | A 4% B 70% C 10% |
- 201230-82-2
carbon monoxide
- 589-87-7
1,4-bromoiodobenzene
A
- 108-86-1
bromobenzene
B
- 1122-91-4
4-bromo-benzaldehyde
| Conditions | Yield |
|---|---|
| With hydrogen; potassium carbonate In 1,4-dioxane at 120 - 140℃; under 30003 Torr; for 20h; Autoclave; | A 17% B 39% |
- 66003-76-7
Diphenyliodonium triflate
- 108-86-1
bromobenzene
| Conditions | Yield |
|---|---|
| With copper(I) bromide In acetonitrile at 80℃; for 2h; Reagent/catalyst; Solvent; Temperature; | 91% |
| Conditions | Yield |
|---|---|
| With trichloroisocyanuric acid; bromine In tetrachloromethane at -10 - 100℃; for 4h; Photolysis; | A 7% B 87% |
| Conditions | Yield |
|---|---|
| With copper(I) bromide In acetonitrile at 80℃; for 2h; | 71% |
- 58109-40-3
diphenyliodonium hexafluorophosphate
- 108-86-1
bromobenzene
| Conditions | Yield |
|---|---|
| With copper(I) bromide In acetonitrile at 80℃; for 2h; | 65% |
- 108-86-1
bromobenzene
| Conditions | Yield |
|---|---|
| With copper(I) bromide In acetonitrile at 80℃; for 2h; | 63% |
| Conditions | Yield |
|---|---|
| With copper(I) bromide In acetonitrile at 80℃; for 2h; | 45% |
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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: 
Xi, 
N, 
F, 
T
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.