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Substance Name: Benzyl bromide
RN: 100-39-0
UNII: XR75BS721D
InChIKey: AGEZXYOZHKGVCM-UHFFFAOYSA-N

Classification Code

  • Mutation Data

Molecular Formula

  • C7-H7-Br

Molecular Weight

  • 171.0363
 
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Names and Synonyms

Name of Substance

  • Benzyl bromide

Synonyms

  • (Bromomethyl)benzene
  • 1-Bromotoluene
  • AI3-15300
  • alpha-Bromotoluene
  • Benzene, (bromomethyl)-
  • Benzyl bromide
  • Bromophenylmethane
  • CCRIS 5980
  • Cyclite
  • EC 202-847-3
  • EINECS 202-847-3
  • HSDB 369
  • NSC 8041
  • Phenylmethyl bromide
  • Toluene, alpha-bromo-
  • UNII-XR75BS721D

Systematic Names

  • alpha-Bromotoluene
  • Benzene, (bromomethyl)-
  • Toluene, alpha-bromo-

Superlist Names

  • Benzyl bromide
  • Benzyl bromide [UN1737] [Poison]
  • UN1737

Registry Numbers

CAS Registry Number

  • 100-39-0

FDA UNII

  • XR75BS721D

Other Registry Number

  • 1401918-81-7

System Generated Number

  • 0000100390

Structure Descriptors

InChI

InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2

InChIKey

AGEZXYOZHKGVCM-UHFFFAOYSA-N

Smiles

BrCc1ccccc1

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -3.00E+00 deg C   EXP
Boiling Point 201 deg C   EXP
log P (octanol-water) 2.92 (none)   EXP
Water Solubility 385 mg/L 25 EST
Vapor Pressure 0.390 mm Hg 25 EST
Henry's Law Constant 6.90E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.27E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.