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Substance Name: p-Tolunitrile
RN: 104-85-8
UNII: H20555V8NO
InChIKey: VCZNNAKNUVJVGX-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C8-H7-N

Molecular Weight

  • 117.15
 
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Names and Synonyms

Name of Substance

  • p-Tolunitrile

Synonyms

  • 1-Methyl-4-cyanobenzene
  • 4-Cyanotoluene
  • 4-Methylbenzonitrile
  • 4-Methylcyanobenzene
  • 4-Toluenkarbonitril
  • 4-Toluenkarbonitril [Czech]
  • 4-Tolunitrile
  • AI3-14826
  • Benzonitrile, 4-methyl-
  • CCRIS 4737
  • EC 203-244-8
  • EINECS 203-244-8
  • Nitril kyseliny p-toluylove
  • Nitril kyseliny p-toluylove [Czech]
  • NSC 70985
  • p-Cyanotoluene
  • p-Methylbenzonitrile
  • p-Toluenenitrile
  • p-Toluic nitrile
  • p-Tolunitril
  • p-Tolunitril [Czech]
  • p-Tolunitrile
  • p-Toluonitrile
  • p-Tolylnitrile
  • UNII-H20555V8NO

Systematic Names

  • Benzonitrile, 4-methyl-
  • p-Tolunitrile
  • p-Toluonitrile

Registry Numbers

CAS Registry Number

  • 104-85-8

FDA UNII

  • H20555V8NO

System Generated Number

  • 0000104858

Structure Descriptors

InChI

1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3

InChIKey

VCZNNAKNUVJVGX-UHFFFAOYSA-N

Smiles

c1(ccc(C)cc1)C#N

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1300mg/kg (1300mg/kg)   Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. Vol. 19, Pg. 225, 1969.
rabbit LDLo subcutaneous 1080mg/kg (1080mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 5, Pg. 161, 1899.
rat LD50 oral 3800mg/kg (3800mg/kg)   Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. Vol. 19, Pg. 225, 1969.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 29.5 deg C   EXP
Boiling Point 217 deg C   EXP
log P (octanol-water) 2.090 (none)   EST
Water Solubility 921 mg/L 25 EST
Henry's Law Constant 5.74E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.03E-12 cm3/molecule-sec 25 EST

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