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Basic Information
CAS No.: 53882-80-7
Name: 2-Bromobenzoylacetonitrile
Article Data: 6
Molecular Structure:
Molecular Structure of 53882-80-7 (2-Bromobenzoylacetonitrile)
Formula: C9H6 Br N O
Molecular Weight: 224.057
Synonyms: Acetonitrile,(o-bromobenzoyl)- (7CI); 2-Bromobenzoylacetonitrile;o-Bromobenzoylacetonitrile; o-Bromophenacyl cyanide
Density: 1.523
Boiling Point: 357.995°C at 760 mmHg
Flash Point: 170.31°C
PSA: 40.86000
LogP: 2.54548
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Chemistry

Molecular Structure of 2-Bromobenzoylacetonitrile (CAS NO.53882-80-7):

Systematic Name: 3-(2-Bromophenyl)-3-oxopropanenitrile
SMILES: O=C(CC#N)c1ccccc1Br
InChI: InChI=1/C9H6BrNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2
InChIKey: KETIGQNBJUHYCA-UHFFFAOYAI 
Empirical Formula: C9H6BrNO
Molecular Weight: 224.054
Nominal Mass: 223
Average Mass: 224.054
Monoisotopic Mass: 222.963269 
H bond acceptors: 2
H bond donors: 0
Freely Rotating Bonds: 2
Index of Refraction: 1.574
Molar Refractivity: 48.517 cm3
Molar Volume: 147.038 cm3
Surface Tension: 50.018 dyne/cm
Density: 1.524 g/cm3
Flash Point: 170.31 °C
Enthalpy of Vaporization: 60.343 kJ/mol
Boiling Point: 357.995 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25 °C 
Mol File: 53882-80-7.mol

Specification

 2-Bromobenzoylacetonitrile (CAS NO.53882-80-7), its Synonyms are Benzenepropanenitrile,2-bromo-b-oxo- ; Acetonitrile,(o-bromobenzoyl)- (7CI) ; o-Bromobenzoylacetonitrile ; o-Bromophenacyl cyanide .