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20099-53-0

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Basic Information
CAS No.: 20099-53-0
Name: 4-(2-OXOACETYL)BENZONITRILE
Article Data: 13
Molecular Structure:
Molecular Structure of 20099-53-0 (4-(2-OXOACETYL)BENZONITRILE)
Formula: C9H5NO2
Molecular Weight: 159.144
Synonyms: Benzonitrile,4-(oxoacetyl)- (9CI);Benzonitrile, p-glyoxyloyl- (8CI);4-Cyanophenylglyoxal;
Density: 1.251 g/cm3
Boiling Point: 305.114 °C at 760 mmHg
Flash Point: 138.328 °C
PSA: 57.93000
LogP: 0.93988
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Specification

The CAS register number of Benzonitrile,4-(2-oxoacetyl)- is 20099-53-0. It also can be called as 4-Cyanophenylglyoxal and the systematic name about this chemical is 4-(oxoacetyl)benzonitrile. The molecular formula about this chemical is C9H5NO2 and the molecular weight is 159.14.

Physical properties about Benzonitrile,4-(2-oxoacetyl)- are: (1)ACD/LogP: 0.82; (2)ACD/LogD (pH 5.5): 1; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 2; (5)ACD/BCF (pH 7.4): 2; (6)ACD/KOC (pH 5.5): 51; (7)ACD/KOC (pH 7.4): 51; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 57.93 Å2; (11)Index of Refraction: 1.558; (12)Molar Refractivity: 41.036 cm3; (13)Molar Volume: 127.202 cm3; (14)Polarizability: 16.268x10-24cm3; (15)Surface Tension: 54.393 dyne/cm; (16)Flash Point: 138.328 °C; (17)Enthalpy of Vaporization: 54.553 kJ/mol; (18)Boiling Point: 305.114 °C at 760 mmHg; (19)Vapour Pressure: 0.001 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(cc1)C(=O)C=O
(2)InChI: InChI=1/C9H5NO2/c10-5-7-1-3-8(4-2-7)9(12)6-11/h1-4,6H
(3)InChIKey: YFRPJYGYHJNAKA-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C9H5NO2/c10-5-7-1-3-8(4-2-7)9(12)6-11/h1-4,6H
(5)Std. InChIKey: YFRPJYGYHJNAKA-UHFFFAOYSA-N