Benzenepropanenitrile

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Names

[ CAS No. ]:
645-59-0

[ Name ]:
Benzenepropanenitrile

[Synonym ]:
EINECS 211-447-8
3-phenylpropanenitrile
MFCD00001961
3-PHENYLPROPIONITRILE

Chemical & Physical Properties

[ Density]:
1.001 g/mL at 25 °C(lit.)

[ Boiling Point ]:
113 °C9 mm Hg(lit.)

[ Melting Point ]:
−2-−1 °C(lit.)

[ Molecular Formula ]:
C9H9N

[ Molecular Weight ]:
131.17400

[ Flash Point ]:
>230 °F

[ Exact Mass ]:
131.07300

[ PSA ]:
23.79000

[ LogP ]:
2.14278

[ Index of Refraction ]:
n20/D 1.521(lit.)

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
MW5604750
CHEMICAL NAME :
Hydrocinnamonitrile
CAS REGISTRY NUMBER :
645-59-0
BEILSTEIN REFERENCE NO. :
0636348
LAST UPDATED :
199701
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C9-H9-N
MOLECULAR WEIGHT :
131.19
WISWESSER LINE NOTATION :
NC2R

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
116 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARTODN Archives of Toxicology. (Springer-Verlag, Heidelberger Pl. 3, D-1000 Berlin 33, Fed. Rep. Ger.) V.32- 1974- Volume(issue)/page/year: 55,47,1984
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
39 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
COREAF Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. (Paris, France) V.1-261, 1835-1965. For publisher information, see CRASEV. Volume(issue)/page/year: 153,895,1911
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
150 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
COREAF Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. (Paris, France) V.1-261, 1835-1965. For publisher information, see CRASEV. Volume(issue)/page/year: 153,895,1911

Safety Information

[ Symbol ]:

GHS06

[ Signal Word ]:
Danger

[ Hazard Statements ]:
H301 + H311 + H331

[ Precautionary Statements ]:
P261-P280-P301 + P310-P311

[ Personal Protective Equipment ]:
Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter

[ Hazard Codes ]:
T:Toxic;

[ Risk Phrases ]:
R25

[ Safety Phrases ]:
S36/37/39-S45

[ RIDADR ]:
UN 3276 6.1/PG 3

[ WGK Germany ]:
3

[ RTECS ]:
MW5604750

[ Packaging Group ]:
II

[ Hazard Class ]:
6.1

[ HS Code ]:
2926909090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • trans-Cinnamonitrile
  • Cinnamonitrile
  • (NE)-N-(3-phenylpropylidene)hydroxylamine
  • 3-phenylpropanamine
  • Benzenepropanoic acid,1-methylethyl ester
  • N-METHOXY-N-METHYL-3-PHENYL-PROPIONAMIDE
  • Ethyl 3-phenylpropanoate
  • Hydrocinnamic acid
  • Acrylonitrile
  • Phenylboronic acid

DownStream

  • 2-benzyl-1-thiophen-3-ylprop-2-en-1-one
  • Phloretin
  • Methyl 3-phenylpropanoate
  • 3-Phenylpropanal
  • Hydrocinnamic acid
  • 3-Phenylpropanamide
  • BETA-PHENYLPROPIOPHENONE
  • Ethyl 3-phenylpropanoate
  • 1-phenylhexan-3-one
  • Ethyl 2-oxo-4-phenylbutanoate

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%

Articles

In vitro metabolic conversion of the organic breakdown products of glucosinolate to goitrogenic thiocyanate anion.

J. Sci. Food Agric. 95 , 2244-51, (2015)

Glucosinolates are abundant in Brassicaceae vegetables, and they are degraded into various organic breakdown products (BPs) (R-CN, -NCS and -SCN) by myrosinase when plant tissues are damaged. This stu...

Time-related survival effects of two gluconasturtiin hydrolysis products on the terrestrial isopod Porcellio scaber.

Chemosphere 89(9) , 1084-90, (2012)

Glucosinolates are compounds produced by commercial crops which can hydrolyse in a range of natural toxins that may exert detrimental effects on beneficial soil organisms. This study examined the effe...

Selective hydrolysis of the nitrile group of cis-dihydrodiols from aromatic nitriles.

J. Mol. Catal., B Enzym. 38(2) , 78-83, (2006)


More Articles

Related Compounds

  • Benzenepropanenitrile,2-cyano
  • Benzenepropanenitrile, β-oxo-
  • Benzenepropanenitrile,2-bromo
  • Benzenepropanenitrile,3-amino
  • Benzenepropanenitrile,b-imino
  • Benzenepropanenitrile,4-cyano
  • 2,3,9,10a-tetrahydrobenzo[b]cyclopenta[e][1,4]diazepin-10(1H)-one
  • Methyl 4-methyl-5-phenyl-1H-pyrrole-2-acetate
  • 3-(2,5-Dimethylphenyl)butan-1-amine
  • N-(4-fluorobenzyl)-N-(furan-2-ylmethyl)-3,4,5-trimethoxybenzamide
  • 2,5,5-Trimethylmorpholin-3-one
  • 4-oxo-6-(((5-(thiophene-2-carboxamido)-1,3,4-thiadiazol-2-yl)thio)methyl)-4H-pyran-3-yl 2-chloro-5-nitrobenzoate
  • 4-oxo-6-(((5-(thiophene-2-carboxamido)-1,3,4-thiadiazol-2-yl)thio)methyl)-4H-pyran-3-yl 3-(trifluoromethyl)benzoate
  • 4-oxo-6-(((5-(thiophene-2-carboxamido)-1,3,4-thiadiazol-2-yl)thio)methyl)-4H-pyran-3-yl 2-(4-chlorophenoxy)acetate
  • 4-oxo-6-(((5-(thiophene-2-carboxamido)-1,3,4-thiadiazol-2-yl)thio)methyl)-4H-pyran-3-yl 2-(4-fluorophenoxy)acetate
  • 2-Amino-4-methoxy-5-methylpyrido[2,3-d]pyrimidin-7(8H)-one