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

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%