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CAS No.: | 105802-54-8 |
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Name: | 3-(2-OXO-ACETYL)-BENZONITRILE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C9H5NO2 |
Molecular Weight: | 159.144 |
Synonyms: | Benzonitrile,3-(oxoacetyl)- (9CI);3-Cyanophenylglyoxal;3-(Oxoacetyl)benzonitrile; |
Density: | 1.25 g/cm3 |
Boiling Point: | 285.5 °C at 760 mmHg |
Flash Point: | 126.4 °C |
PSA: | 57.93000 |
LogP: | 0.93988 |
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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