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658-13-9

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Basic Information
CAS No.: 658-13-9
Name: (4-FLUORO-PHENYL)-OXO-ACETONITRILE
Article Data: 8
Molecular Structure:
Molecular Structure of 658-13-9 ((4-FLUORO-PHENYL)-OXO-ACETONITRILE)
Formula: C8H4FNO
Molecular Weight: 149.124
Synonyms: Glyoxylonitrile,(p-fluorophenyl)- (7CI,8CI);4-Fluorobenzoyl cyanide;p-Fluorobenzoyl cyanide;p-Fluorophenylcarbonyl cyanide;
Density: 1.258 g/cm3
Boiling Point: 220.826 °C at 760 mmHg
Flash Point: 87.353 °C
PSA: 40.86000
LogP: 1.53198
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Specification

The CAS register number of Benzeneacetonitrile,4-fluoro-a-oxo- is 658-13-9. It also can be called as 4-Fluorobenzoyl cyanide and the systematic name about this chemical is (4-fluorophenyl)(oxo)acetonitrile. The molecular formula about this chemical is C8H4FNO and the molecular weight is 149.12.

Physical properties about Benzeneacetonitrile,4-fluoro-a-oxo- are: (1)ACD/LogP: 1.66; (2)ACD/LogD (pH 5.5): 1; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 5; (5)ACD/BCF (pH 7.4): 5; (6)ACD/KOC (pH 5.5): 116; (7)ACD/KOC (pH 7.4): 116; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 40.86 Å2; (11)Index of Refraction: 1.523; (12)Molar Refractivity: 36.188 cm3; (13)Molar Volume: 118.557 cm3; (14)Polarizability: 14.346x10-24cm3; (15)Surface Tension: 45.478 dyne/cm; (16)Density: 1.258 g/cm3; (17)Flash Point: 87.353 °C; (18)Enthalpy of Vaporization: 45.726 kJ/mol; (19)Boiling Point: 220.826 °C at 760 mmHg; (20)Vapour Pressure: 0.111 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C#N)c1ccc(F)cc1
(2)InChI: InChI=1/C8H4FNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4H
(3)InChIKey: RYUDHPAOIWMELX-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H4FNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4H
(5)Std. InChIKey: RYUDHPAOIWMELX-UHFFFAOYSA-N