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Substance Name: Mandelonitrile
RN: 532-28-5
UNII: 584322E08A
InChIKey: NNICRUQPODTGRU-UHFFFAOYSA-N

Note

  • Metabolite of amygdalin.

Molecular Formula

  • C8-H7-N-O

Molecular Weight

  • 133.1493
 

Classification Codes

  • Mutation Data
  • Natural Product
  • Skin / Eye Irritant
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Names and Synonyms

Name of Substance

  • Mandelonitrile

Synonyms

  • (+-)-alpha-Hydroxybenzeneacetonitrile
  • 4-10-00-00578 (Beilstein Handbook Reference)
  • Acetonitrile, hydroxyphenyl-
  • AI3-50437
  • Amygdalonitrile
  • Benzaldehyde cyanohydrin
  • Benzaldehydkyanhydrin
  • Benzaldehydkyanhydrin [Czech]
  • BRN 2207122
  • CCRIS 4656
  • EINECS 208-532-7
  • Glycolonitrile, phenyl-
  • Mandelic acid nitrile
  • Mandelonitrile
  • Mandelonitrile, (+-)-
  • Nitril kyseliny mandlove
  • Nitril kyseliny mandlove [Czech]
  • NSC 77668
  • Phenylglycolonitrile
  • UNII-584322E08A

Systematic Names

  • alpha-Hydroxybenzeneacetonitrile
  • Benzeneacetonitrile, alpha-hydroxy-
  • Mandelonitrile

Superlist Name

  • Mandelonitrile

Registry Numbers

CAS Registry Number

  • 532-28-5

FDA UNII

  • 584322E08A

Other Registry Number

  • 613-88-7

System Generated Number

  • 0000532285

Structure Descriptors

InChI

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

InChIKey

NNICRUQPODTGRU-UHFFFAOYSA-N

Smiles

OC(C#N)c1ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
frog LDLo subcutaneous 600ug/kg (0.6mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 5, Pg. 161, 1899.
mouse LD50 intravenous 5600ug/kg (5.6mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07767,
mouse LDLo subcutaneous 23mg/kg (23mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 12, Pg. 447, 1904.
rabbit LDLo subcutaneous 6mg/kg (6mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 5, Pg. 161, 1899.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -1.00E+01 deg C   EXP
log P (octanol-water) 0.020 (none)   EST
Atmospheric OH Rate Constant 6.06E-12 cm3/molecule-sec 25 EST

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