Benzonitrile,3-(2-oxoacetyl)- supplier

Name
3-(2-OXO-ACETYL)-BENZONITRILE
EINECS
CAS No. 105802-54-8
Article Data3
CAS DataBase
Density 1.25 g/cm³
Solubility
Melting Point
Formula C₉H₅NO₂
Boiling Point 285.5 °C at 760 mmHg
Molecular Weight 159.144
Flash Point 126.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzonitrile,3-(oxoacetyl)- (9CI);3-Cyanophenylglyoxal;3-(Oxoacetyl)benzonitrile;
PSA 57.93000
LogP 0.93988

Benzonitrile,3-(2-oxoacetyl)- Specification

The Benzonitrile,3-(2-oxoacetyl)-, with the CAS registry number 105802-54-8, is also known as 3-Cyanophenylglyoxal. It belongs to the product category of pharmacetical. This chemical's molecular formula is C₉H₅NO₂ and molecular weight is 159.14. What's more, its systematic name is 3-(Oxoacetyl)benzonitrile.

Physical properties of Benzonitrile,3-(2-oxoacetyl)- are: (1)ACD/LogP: 0.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.57; (4)ACD/LogD (pH 7.4): 0.57; (5)ACD/BCF (pH 5.5): 1.59; (6)ACD/BCF (pH 7.4): 1.59; (7)ACD/KOC (pH 5.5): 48.6; (8)ACD/KOC (pH 7.4): 48.6; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 57.93 Å²; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 41.03 cm³; (15)Molar Volume: 127.2 cm³; (16)Polarizability: 16.26×10^-24 cm³; (17)Surface Tension: 54.3 dyne/cm; (18)Density: 1.25 g/cm³; (19)Flash Point: 126.4 °C; (20)Enthalpy of Vaporization: 52.45 kJ/mol; (21)Boiling Point: 285.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0028 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cc(C(=O)C=O)ccc1
(2)InChI: InChI=1/C9H5NO2/c10-5-7-2-1-3-8(4-7)9(12)6-11/h1-4,6H
(3)InChIKey: MIDYVQQFZPPTDV-UHFFFAOYAA

Product Name

3-(2-OXO-ACETYL)-BENZONITRILE

Benzonitrile,3-(2-oxoacetyl)- Specification

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