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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

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) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION

PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE
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) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
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.