cuminyl nitrile

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Names

[ CAS No. ]:
13816-33-6

[ Name ]:
cuminyl nitrile

[Synonym ]:
MFCD00052966
4-ISOPROPYLBENZONITRILE
4-propan-2-ylbenzonitrile
EINECS 237-492-3

Chemical & Physical Properties

[ Density]:
0.96 g/cm3

[ Boiling Point ]:
88-90ºC (5 torr)

[ Melting Point ]:
51.5°C (estimate)

[ Molecular Formula ]:
C10H11N

[ Molecular Weight ]:
145.20100

[ Flash Point ]:
93.6ºC

[ Exact Mass ]:
145.08900

[ PSA ]:
23.79000

[ LogP ]:
2.68168

[ Vapour Pressure ]:
0.0623mmHg at 25°C

[ Index of Refraction ]:
1.518

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DI4650000
CHEMICAL NAME :
Benzonitrile, p-isopropyl-
CAS REGISTRY NUMBER :
13816-33-6
BEILSTEIN REFERENCE NO. :
1932883
LAST UPDATED :
199701
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C10-H11-N
MOLECULAR WEIGHT :
145.22

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 21,837,1983 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3900 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 21,837,1983
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
>5 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 21,837,1983

Safety Information

[ Hazard Codes ]:
Xi:Irritant;

[ Risk Phrases ]:
R36/37/38

[ Safety Phrases ]:
S26-S37/39

[ RTECS ]:
DI4650000

[ HS Code ]:
2926909090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • 4-Isopropylbenzaldehyde
  • Benzaldehyde, 4-(1-methylethyl)-, oxime, (E)- (9CI)
  • Cuminol
  • 4-(2-nitropropan-2-yl)benzonitrile
  • p-cymene
  • 4-Chlorobenzonitrile
  • 2-propylzinc bromide
  • N-hydroxy-4-propan-2-ylbenzenecarboximidoyl chloride
  • 1,3-Dioxolane,2-[4-(1-methylethyl)phenyl]-
  • 4-Isopropylbenzoic acid

DownStream

  • p-Isopropylbenzylamine
  • 4-ISOPROPYLBENZENECARBOTHIOAMIDE
  • 4-prop-1-en-2-ylbenzonitrile
  • 4-(2-hydroxypropan-2-yl)benzonitrile
  • Cyclopropanamine, 1-[4-(1-methylethyl)phenyl]-
  • Benzamide, 4-(1-methylethyl)- (9CI)

Customs

[ HS Code ]: 2926909090

[ Summary ]:
HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

Related Compounds

  • cuminyl acetaldehyde
  • cuminyl hydroperoxide
  • cuminyl acetate
  • floral nitrile
  • tangerine nitrile
  • tangerine nitrile
  • 4-((Cyclohexylamino)methyl)benzoic acid hydrochloride
  • 1-[(2,4-Dichlorophenyl)methyl]-N-(1,1-dimethylethyl)-2-methyl-1H-indole-3-methanamine
  • 2-Methoxy-6-(pyrazol-1-yl)-benzonitrile
  • 1-Phenyl-3-(2-((6-(pyridin-2-ylamino)pyrimidin-4-yl)amino)ethyl)urea
  • 1H-3-Benzazepin-7-ol, 8-chloro-2,3,4,5-tetrahydro-5-(3-iodophenyl)-3-methyl-, (S)-
  • (4-Methyl-tetrahydro-furan-2-yl)-methanol
  • N-(1-cyanocyclopentyl)-2-[4-(4-fluorobenzenesulfonyl)-1,4-diazepan-1-yl]acetamide
  • 4,5,6,7-Tetrahydrobenzo[d]isoxazole-3-carbaldehyde
  • tert-Butyl-DL-alanine
  • 4-amino-N-[2-tert-butyl-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-benzimidazol-5-yl]-N-ethylbenzenesulfonamide