bromobenzene

• ChemBase ID: 81780
• Molecular Formular: C6H5Br
• Molecular Mass: 157.0079
• Monoisotopic Mass: 155.95746216
• SMILES: Brc1ccccc1
• Canonical SMILES: Brc1ccccc1
• InChI: InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H
• InChIKey: QARVLSVVCXYDNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bromobenzene
• IUPAC Traditional name: bromobenzene
• Synonyms: Bromobenzene; Bromobenzene; Phenyl BromideBromobenzolMonobromobenzene; 溴苯

Database IDs

• CAS Number: 108-86-1
• EC Number: 203-623-8
• MDL Number: MFCD00000055
• Beilstein Number: 1236661
• Merck Index: 141406
• PubChem SID: 24867873; 24891860; 162068899; 24849751
• PubChem CID: 7961
• CHEBI ID: 3179
• CHEMBL: 16068
• Chemspider ID: 7673
• KEGG ID: C11036
• Wikipedia Title: Bromobenzene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7419984
• LogD (pH = 7.4): 2.7419984
• Log P: 2.7419984
• Molar Refractivity: 33.6808 cm^3
• Polarizability: 13.090294 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble (< 0.1 g/100 mL at 25 °C) in water
• Apperance: Clear, colourless to slightly yellow liquid; Pleasant aromatic odor
• Melting Point: -30.8 °C, 242.4 K, -23.4 °F; -31 °C(lit.); -31°C; -31°C
• Boiling Point: 155-156°C; 155-156°C; 156 °C(lit.); 156°C
• Flash Point: 123.8 °F; 51 °C; 51°C; 51°C(123°F)
• Auto Ignition Point: 1051 °F
• Density: 1.474 g/mL at 25 °C; 1.491; 1.491 g/mL at 25 °C(lit.); 1.492; 1.495 g cm^-3, liquid
• Refractive Index: 1.559; 1.5590; n20/D 1.559; n20/D 1.559(lit.)
• Vapor Pressure: 10 mmHg ( 40 °C)
• Vapor Density: 5.41 (vs air)
• Viscosity: 1.124 cP at 20 °C

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive
• RTECS: CY9000000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 2514; UN2514
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-38-51/53; R10, R38, R51/53
• Safety Statements: 61; S2, S61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• NFPA704:
  

  2

  2

  0
• Explode Limits: 36.5 %
• GHS Hazard statements: H226-H315-H303-H401-H411; H226-H315-H411
• GHS Precautionary statements: P210-P241-P303+P361+P353-P302+P352-P403+P235-P501A; P273
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2514 3/PG 3

Product Information

• Purity: ≥99%; ≥99.5% (GC); 97%; 99%
• Grade: analytical standard; ReagentPlus®
• Packaging: ampule of 500 mg
• Empirical Formula (Hill Notation): C6H5Br

DETAILS

Sigma Aldrich - 239879

Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - B57702

Packaging
100, 500 mL in glass bottle
18 L in steel drum
2 L in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 16350

Packaging
1 L in glass bottle
100, 500 mL in glass bottle