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Substance Name: alpha-Bromobenzyl cyanide
RN: 5798-79-8
UNII: 7JP1R2F6C6
InChIKey: XUHFBOUSHUEAQZ-UHFFFAOYSA-N

Classification Codes

  • Agricultural Chemical
  • Experimental Pesticide
  • Unspecified / Unclassified Pesticide

Molecular Formula

  • C8-H6-Br-N

Molecular Weight

  • 196.046
 
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Names and Synonyms

Name of Substance

  • alpha-Bromobenzyl cyanide

Synonyms

  • 3-09-00-02278 (Beilstein Handbook Reference)
  • Acetic acid, bromophenyl-, nitrile
  • Acetonitrile, bromophenyl-
  • alpha-Brombenzylkyanid
  • alpha-Brombenzylkyanid [Czech]
  • alpha-Bromo-alpha-tolunitrile
  • alpha-Bromobenzeneacetonitrile
  • alpha-Bromobenzyl cyanide
  • alpha-Bromophenylacetonitrile
  • BBC
  • BBN
  • Benzeneacetonitrile, alpha-bromo-
  • BRN 1862309
  • Brombenzyl cyanide
  • Bromobenzylcyanide
  • Bromobenzylnitrile
  • CA
  • CA (Tear gas)
  • Camite
  • EINECS 227-348-8
  • HSDB 1982
  • UNII-7JP1R2F6C6

Systematic Names

  • Acetonitrile, bromophenyl-
  • Benzeneacetonitrile, alpha-bromo-
  • Benzeneacetonitrile, alpha-bromo- (9CI)
  • Bromo(phenyl)acetonitrile

Registry Numbers

CAS Registry Number

  • 5798-79-8

FDA UNII

  • 7JP1R2F6C6

System Generated Number

  • 0005798798

Structure Descriptors

InChI

1S/C8H6BrN/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8H

InChIKey

XUHFBOUSHUEAQZ-UHFFFAOYSA-N

Smiles

c1([C@@H](C#N)Br)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LC inhalation > 1160mg/m3/10 (1160mg/m3)   National Defense Research Committee, Office of Scientific Research and Development, Progress Report.Vol. NDCrc-132, Pg. Aug, 1942.
rat LDLo oral 100mg/kg (100mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 32, 1953.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 29 deg C   EXP
log P (octanol-water) 1.830 (none)   EST
Water Solubility 678 mg/L 25 EST
Vapor Pressure 4.65E-03 mm Hg 25 EST
Henry's Law Constant 2.84E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.11E-12 cm3/molecule-sec 25 EST

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