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

Modify Date: 2024-01-09 08:34:47

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

 Names

Name 3-oxo-2-phenylpentanenitrile
Synonym More Synonyms

 Chemical & Physical Properties

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

 Toxicological Information

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

 Synthetic Route

~97%

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

Benzeneacetonit...

CAS#:6277-02-7

Literature: Ji, Yaohui; Trenkle, William C.; Vowles, James V. Organic Letters, 2006 , vol. 8, # 6 p. 1161 - 1163

~84%

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

Benzeneacetonit...

CAS#:6277-02-7

Literature: Holsworth, Daniel D.; Stier, Michael; Edmunds, Jeremy J.; He, Wei; Place, Samuel; Maiti, Samarendra Synthetic Communications, 2003 , vol. 33, # 20 p. 3467 - 3475

~%

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

Benzeneacetonit...

CAS#:6277-02-7

Literature: Tarnchompoo, Bongkoch; Sirichaiwat, Chawanee; Phupong, Worrapong; Intaraudom, Chakapong; Sirawaraporn, Worachart; Kamchonwongpaisan, Sumalee; Vanichtanankul, Jarunee; Thebtaranonth, Yodhathai; Yuthavong, Yongyuth Journal of Medicinal Chemistry, 2002 , vol. 45, # 6 p. 1244 - 1252

~%

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

Benzeneacetonit...

CAS#:6277-02-7

Literature: Levine; Hauser Journal of the American Chemical Society, 1946 , vol. 68, p. 760

~%

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

Benzeneacetonit...

CAS#:6277-02-7

Literature: Yasuda Yakugaku Zasshi, 1959 , vol. 79, p. 623,626 Chem.Abstr., 1959 , p. 21885

~%

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

Benzeneacetonit...

CAS#:6277-02-7

Literature: Dimroth; Feuchter Chemische Berichte, 1903 , vol. 36, p. 2239 Anm.5 Full Text Show Details Walther; Schickler Journal fuer Praktische Chemie (Leipzig), 1897 , vol. <2> 55, p. 323

~%

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

Benzeneacetonit...

CAS#:6277-02-7

Literature: Bodroux Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1910 , vol. 151, p. 235 Bulletin de la Societe Chimique de France, 1910 , vol. <4> 7, p. 847,850

 Synonyms

2-Oxo-2-phenylvaleronitrile
Valeronitrile,3-oxo-2-phenyl
3-oxo-2-phenyl-valeronitrile
2-Butanone,1-cyano-1-phenyl
Phenyl-propionyl-essigsaeurenitril
3-oxo-2-phenyl-pentanenitrile
3-Oxo-2-phenyl-valeronitril
USAF EL-86
1-Cyano-1-phenyl-2-butanone