Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Benzonitrile, 4-bromo-
RN: 623-00-7
InChIKey: HQSCPPCMBMFJJN-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C7-H4-Br-N

Molecular Weight

  • 182.02
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Synonyms

  • 1-Bromo-4-cyanobenzene
  • 4-Bromobenzonitrile
  • AI3-00488
  • EINECS 210-764-9
  • NSC 3978
  • p-Bromobenzonitrile

Systematic Names

  • 4-Bromobenzonitrile
  • Benzonitrile, 4-bromo-
  • Benzonitrile, p-bromo- (8CI)

Registry Numbers

CAS Registry Number

  • 623-00-7

System Generated Number

  • 0000623007

Structure Descriptors

InChI

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

InChIKey

HQSCPPCMBMFJJN-UHFFFAOYSA-N

Smiles

c1(ccc(Br)cc1)C#N

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1gm/kg (1000mg/kg)   Farmaco, Edizione Scientifica. Vol. 41, Pg. 41, 1986.
mouse LD50 oral 237mg/kg (237mg/kg)   Journal of Medicinal Chemistry. Vol. 21, Pg. 906, 1978.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 114 deg C   EXP
Boiling Point 236 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.