CAS 645-59-0|Benzenepropanenitrile

Introduction：Basic information about CAS 645-59-0|Benzenepropanenitrile, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.

Table of Contents

1. Names
2. Chemical & Physical Properties
3. Toxicological Information
CHEMICAL IDENTIFICATION
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
4. Safety Information
5. Customs
6. Articles3
7. Synonyms

Common Name	Benzenepropanenitrile
CAS Number	645-59-0	Molecular Weight	131.17400
Density	1.001 g/mL at 25 °C(lit.)	Boiling Point	113 °C9 mm Hg(lit.)
Molecular Formula	C₉H₉N	Melting Point	−2-−1 °C(lit.)
MSDS	ChineseUSA	Flash Point	>230 °F
Symbol	GHS06	Signal Word	Danger

Names

Name	3-phenylpropionitrile
Synonym	More Synonyms

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.)
InChIKey	ACRWYXSKEHUQDB-UHFFFAOYSA-N
SMILES	N#CCCc1ccccc1

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

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%

Articles3

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)

Synonyms

EINECS 211-447-8

3-phenylpropanenitrile

MFCD00001961

3-PHENYLPROPIONITRILE

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