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Substance Name: 3-Tolunitrile
RN: 620-22-4
UNII: AH2J4VY1AK
InChIKey: BOHCMQZJWOGWTA-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Skin / Eye Irritant

Molecular Formula

  • C8-H7-N

Molecular Weight

  • 117.15
 
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Names and Synonyms

Name of Substance

  • 3-Tolunitrile

Synonyms

  • 1-Methyl-3-cyanobenzene
  • 3-Cyanotoluene
  • 3-Methylbenzonitrile
  • 3-Toluenkarbonitril
  • 3-Toluenkarbonitril [Czech]
  • 3-Tolunitrile
  • AI3-17129
  • CCRIS 4736
  • EINECS 210-631-5
  • m-Cyanotoluene
  • m-Methylbenzonitrile
  • m-Toluenenitrile
  • m-Tolunitrile
  • m-Toluonitrile
  • m-Tolylnitrile
  • m-Tolynitrile
  • MTN
  • Nitril kyseliny m-toluylove (czech)
  • NSC 75453
  • UNII-AH2J4VY1AK

Systematic Names

  • Benzonitrile, 3-methyl-
  • m-Tolunitrile
  • m-Toluonitrile

Superlist Name

  • Benzonitrile, 3-methyl-

Registry Numbers

CAS Registry Number

  • 620-22-4

FDA UNII

  • AH2J4VY1AK

System Generated Number

  • 0000620224

Structure Descriptors

InChI

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

InChIKey

BOHCMQZJWOGWTA-UHFFFAOYSA-N

Smiles

c1(cc(ccc1)C)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 > 300mg/kg (300mg/kg)   Journal of Medicinal Chemistry. Vol. 21, Pg. 906, 1978.
rat LD50 oral 3gm/kg (3000mg/kg)   Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. Vol. 19, Pg. 225, 1969.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -2.30E+01 deg C   EXP
Boiling Point 213 deg C   EXP
log P (octanol-water) 2.090 (none)   EST
Atmospheric OH Rate Constant 8.02E-13 cm3/molecule-sec 25 EST

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