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Benzeneacetonitrile,2-fluoro-a-oxo-

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Name

Benzeneacetonitrile,2-fluoro-a-oxo-

EINECS N/A
CAS No. 80277-41-4 Density 1.257 g/cm3
PSA 40.86000 LogP 1.53198
Solubility at 25 deg C (mg/L): 1.876e+004 Melting Point N/A
Formula C8H4FNO Boiling Point 219 °C at 760 mmHg
Molecular Weight 149.124 Flash Point 86.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 80277-41-4 ((2-FLUORO-PHENYL)-OXO-ACETONITRILE) Hazard Symbols N/A
Synonyms

2-Fluorobenzoylcyanide;o-Fluorobenzoyl cyanide;

Article Data 4

Benzeneacetonitrile,2-fluoro-a-oxo- Specification

The CAS registry number of Benzeneacetonitrile,2-fluoro-a-oxo- is 80277-41-4. The systematic name is (2-fluorophenyl)(oxo)acetonitrile. In addition, the molecular formula is C8H4FNO and the molecular weight is 149.12. It belongs to the class of Halide. And it should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 0.67; (2)ACD/LogD (pH 5.5): 0.67; (3)ACD/LogD (pH 7.4): 0.67; (4)ACD/BCF (pH 5.5): 1.9; (5)ACD/BCF (pH 7.4): 1.9; (6)ACD/KOC (pH 5.5): 55.09; (7)ACD/KOC (pH 7.4): 55.09; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 40.86 Å2; (11)Index of Refraction: 1.522; (12)Molar Refractivity: 36.18 cm3; (13)Molar Volume: 118.5 cm3; (14)Polarizability: 14.34 ×10-24cm3; (15)Surface Tension: 45.4 dyne/cm; (16)Density: 1.257 g/cm3; (17)Flash Point: 86.3 °C; (18)Enthalpy of Vaporization: 45.54 kJ/mol; (19)Boiling Point: 219 °C at 760 mmHg; (20)Vapour Pressure: 0.122 mmHg at 25°C.

Preparation of Benzeneacetonitrile,2-fluoro-a-oxo-: it can be prepared by 2-fluoro-benzoyl chloride and trimethyl-silanecarbonitrile. This reaction will need catalyst SnCl4 and solvent CH2Cl2. The reaction time is 2 hours with ambient temperature. The yield is about 87%.

Benzeneacetonitrile,2-fluoro-a-oxo- can be prepared by 2-fluoro-benzoyl chloride and trimethyl-silanecarbonitrile

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C#N)c1ccccc1F
(2)InChI: InChI=1/C8H4FNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4H
(3)InChIKey: IVSCDQIYFFRLFZ-UHFFFAOYAV

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