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Substance Name: 4-Hydroxybenzylcyanide
RN: 14191-95-8
UNII: 18Q5J224RM
InChIKey: AYKYOOPFBCOXSL-UHFFFAOYSA-N

Note

  • Suicide substrate for dopamine beta-hydroxylase.

Classification Code

  • Mutation Data

Molecular Formula

  • C8-H7-N-O

Molecular Weight

  • 133.149
 
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Names and Synonyms

Name of Substance

  • 4-Hydroxybenzylcyanide

Synonyms

  • (4-Hydroxyphenyl)acetonitrile
  • 4-10-00-00554 (Beilstein Handbook Reference)
  • 4-Hydroxybenzeneacetonitrile
  • 4-Hydroxybenzyl cyanide
  • BRN 1934470
  • EINECS 238-046-0
  • NSC 76080
  • p-Hydroxybenzyl cyanide
  • p-Hydroxyphenylacetonitrile
  • UNII-18Q5J224RM

Systematic Names

  • 4-Hydroxyphenylacetonitrile
  • Acetonitrile, (p-hydroxyphenyl)-
  • Benzeneacetonitrile, 4-hydroxy- (9CI)

Registry Numbers

CAS Registry Number

  • 14191-95-8

FDA UNII

  • 18Q5J224RM

System Generated Number

  • 0014191958

Structure Descriptors

InChI

1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2

InChIKey

AYKYOOPFBCOXSL-UHFFFAOYSA-N

Smiles

c1(ccc(O)cc1)CC#N

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LDLo subcutaneous 250mg/kg (250mg/kg) BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) Food and Cosmetics Toxicology. Vol. 18, Pg. 159, 1980.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.080 (none)   EST
Water Solubility 2.20E+04 mg/L 25 EST
Vapor Pressure 7.12E-04 mm Hg 25 EST
Henry's Law Constant 2.57E-10 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.00E-11 cm3/molecule-sec 25 EST

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