Benzeneacetonitrile, alpha-(1-oxopropyl)- (9CI)

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Names

[ CAS No. ]:
6277-02-7

[ Name ]:
Benzeneacetonitrile, alpha-(1-oxopropyl)- (9CI)

[Synonym ]:
2-Oxo-2-phenylvaleronitrile
Valeronitrile,3-oxo-2-phenyl
3-oxo-2-phenyl-valeronitrile
2-Butanone,1-cyano-1-phenyl
Phenyl-propionyl-essigsaeurenitril
3-oxo-2-phenyl-pentanenitrile
3-Oxo-2-phenyl-valeronitril
USAF EL-86
1-Cyano-1-phenyl-2-butanone

Chemical & Physical Properties

[ Density]:
1.062g/cm3

[ Boiling Point ]:
253.9ºC at 760 mmHg

[ Molecular Formula ]:
C11H11NO

[ Molecular Weight ]:
173.21100

[ Flash Point ]:
107.3ºC

[ Exact Mass ]:
173.08400

[ PSA ]:
40.86000

[ LogP ]:
2.27288

[ Index of Refraction ]:
1.521

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
YV8640000
CHEMICAL NAME :
Valeronitrile, 3-oxo-2-phenyl-
CAS REGISTRY NUMBER :
6277-02-7
BEILSTEIN REFERENCE NO. :
2692970
LAST UPDATED :
199706
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C11-H11-N-O
MOLECULAR WEIGHT :
173.23
WISWESSER LINE NOTATION :
NCYR&V2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD277-689

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • Benzyl cyanide
  • n-Ethyl propanoate
  • Methyl propanoate
  • Propanoyl chloride
  • 5-ethyl-4-phenyl-isoxazole
  • propionic acid pin-2-en-10-yl ester
  • benzylcyanide, sodium salt

DownStream

  • Phenylacetic acid
  • Benzyl cyanide
  • 5-Phenyl-6-ethyl-2,4-diaminopyrimidine
  • 2-Phenylethanethioamide
  • 1-PHENYL-2-BUTANONE
  • 2,4-Pyrimidinediamine,6-ethyl-5-(4-nitrophenyl)-
  • 5-(4-aminophenyl)-6-ethylpyrimidine-2,4-diamine

Related Compounds

  • Benzeneacetonitrile, alpha-(1-methoxypropylidene)-4-methyl- (9CI)
  • Piperazinone, 4-(1-oxopropyl)- (9CI)
  • Sulfamoyl chloride,(1-oxopropyl)- (9CI)
  • Pyrazinecarboxamide,N-(1-oxopropyl)- (9CI)
  • Benzoyl chloride, 4-(1-oxopropyl)- (9CI)
  • Benzoyl chloride, 3-(1-oxopropyl)- (9CI)
  • 1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 1H-pyrrolo[3,2-c]pyridine-2-carboxylate
  • 1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 3H-imidazo[4,5-b]pyridine-5-carboxylate
  • 1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 1-(pyridin-2-yl)cyclopropane-1-carboxylate
  • 1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 1H-pyrazolo[3,4-b]pyridine-5-carboxylate
  • 1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 2-(1,1-dioxo-1lambda6,2-thiazinan-2-yl)acetate
  • 1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl cyclohex-2-ene-1-carboxylate
  • 1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 3-(acetylsulfanyl)propanoate
  • 1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 4-methyl-1,3-oxazole-5-carboxylate
  • 1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 3,6-dihydro-2H-pyran-2-carboxylate
  • 1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 2-methylcyclopentane-1-carboxylate
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