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Substance Name: 4-Chlorobenzonitrile
RN: 623-03-0
UNII: 4Z0HGP3A8A
InChIKey: GJNGXPDXRVXSEH-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C7-H4-Cl-N

Molecular Weight

  • 137.569
 
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Names and Synonyms

Name of Substance

  • 4-Chlorobenzonitrile

Synonyms

  • 4-Chlorobenzonitrile
  • AI3-00492
  • EC 210-765-4
  • EINECS 210-765-4
  • Nitril kyseliny p-chlorbenzoove
  • Nitril kyseliny p-chlorbenzoove [Czech]
  • NSC 6111
  • p-Chlorobenzonitrile
  • p-Cyanochlorobenzene
  • UNII-4Z0HGP3A8A

Systematic Names

  • 4-Chlorobenzonitrile
  • Benzonitrile, 4-chloro-
  • Benzonitrile, p-chloro-

Registry Numbers

CAS Registry Number

  • 623-03-0

FDA UNII

  • 4Z0HGP3A8A

System Generated Number

  • 0000623030

Structure Descriptors

InChI

1S/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H

InChIKey

GJNGXPDXRVXSEH-UHFFFAOYSA-N

Smiles

c1(ccc(Cl)cc1)C#N

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 150mg/kg (150mg/kg)   National Technical Information Service. Vol. AD691-490,
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 95 deg C   EXP
Boiling Point 223 deg C   EXP
log P (octanol-water) 2.47 (none)   EXP
Water Solubility 362 mg/L 25 EST
Vapor Pressure 0.113 mm Hg 25 EST
Henry's Law Constant 3.86E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.42E-13 cm3/molecule-sec 25 EST

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