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

Modify Date: 2025-09-22 15:16:49

Benzeneacetonitrile, alpha-(1-oxopropyl)- (9CI) structure	Common Name	Benzeneacetonitrile, alpha-(1-oxopropyl)- (9CI)
	CAS Number	6277-02-7	Molecular Weight	173.21100
	Density	1.062g/cm3	Boiling Point	253.9ºC at 760 mmHg
	Molecular Formula	C₁₁H₁₁NO	Melting Point	N/A
	MSDS	N/A	Flash Point	107.3ºC

Name	3-oxo-2-phenylpentanenitrile
Synonym	More Synonyms

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
InChIKey	CDTCQMCSOFAGDD-UHFFFAOYSA-N
SMILES	CCC(=O)C(C#N)c1ccccc1

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

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Precursor 7
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DownStream 7
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