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Substance Name: Fumaronitrile
RN: 764-42-1
InChIKey: KYPOHTVBFVELTG-OWOJBTEDSA-N

Classification Code

  • Mutation Data

Molecular Formula

  • C4-H2-N2

Molecular Weight

  • 78.0738
 
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Names and Synonyms

Name of Substance

  • Fumaronitrile

Synonyms

  • (E)-1,2-Dicyanoethylene
  • 2-Butenedinitrile, (E)-
  • CCRIS 1629
  • EINECS 212-122-3
  • Fumaric acid dinitrile
  • Fumaric nitrile
  • Fumarodinitrile
  • Fumaronitrile
  • Fumarsaeuredinitril
  • Fumarsaeuredinitril [German]
  • Furmaronitrile
  • NSC 17555
  • trans-1,2-Dicyanoethene
  • trans-1,2-Dicyanoethylene

Systematic Names

  • 2-Butenedinitrile, (2E)-
  • 2-Butenedinitrile, (E)- (9CI)
  • Fumaronitrile

Registry Numbers

CAS Registry Number

  • 764-42-1

System Generated Number

  • 0000764421

Structure Descriptors

InChI

1S/C4H2N2/c5-3-1-2-4-6/h1-2H/b2-1+

InChIKey

KYPOHTVBFVELTG-OWOJBTEDSA-N

Smiles

C(=C\C#N)\C#N

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 38mg/kg (38mg/kg)   Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. Vol. 19, Pg. 225, 1969.
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#05718,
rat LD50 oral 132mg/kg (132mg/kg)   Toxicology Letters. Vol. 12, Pg. 157, 1982.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 96.8 deg C   EXP
Boiling Point 186 deg C   EXP
log P (octanol-water) -0.25 (none)   EXP
Water Solubility 1.17E+05 mg/L 25 EST
Vapor Pressure 0.195 mm Hg 25 EST
Henry's Law Constant 3.07E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.44E-12 cm3/molecule-sec 25 EST

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