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Substance Name: Benzonitrile, 2-bromo-
RN: 2042-37-7
InChIKey: AFMPMSCZPVNPEM-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C7-H4-Br-N

Molecular Weight

  • 182.02
 
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Names and Synonyms

Synonyms

  • 1-Bromo-2-cyanobenzene
  • 2-Bromobenzonitrile
  • 4-09-00-01013 (Beilstein Handbook Reference)
  • Benzonitrile, o-bromo-
  • BRN 2042185
  • EINECS 218-045-1
  • NSC 59730
  • o-Bromobenzonitrile
  • o-Bromocyanobenzene

Systematic Names

  • 2-Bromobenzonitrile
  • Benzonitrile, 2-bromo-
  • Benzonitrile, o-bromo- (8CI)

Registry Numbers

CAS Registry Number

  • 2042-37-7

System Generated Number

  • 0002042377

Structure Descriptors

InChI

1S/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H

InChIKey

AFMPMSCZPVNPEM-UHFFFAOYSA-N

Smiles

c1(c(cccc1)Br)C#N

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 300mg/kg (300mg/kg)   Journal of Medicinal Chemistry. Vol. 21, Pg. 906, 1978.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 55.5 deg C   EXP
Boiling Point 252 deg C   EXP
log P (octanol-water) 2.430 (none)   EST
Water Solubility 246 mg/L 25 EST
Vapor Pressure 0.027 mm Hg 25 EST
Henry's Law Constant 2.07E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.17E-13 cm3/molecule-sec 25 EST

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