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39528-61-5

Basic Information
CAS No.: 39528-61-5
Name: Benzenepropanenitrile, 2,4-dichloro-b-oxo-
Article Data: 6
Cas Database
Molecular Structure:
Molecular Structure of 39528-61-5 (Benzenepropanenitrile, 2,4-dichloro-b-oxo-)
Formula: C9H5Cl2NO
Molecular Weight: 214.051
Synonyms: 2,4-Dichlorobenzoylacetonitrile;2,4-Dichlorophenacyl cyanide;
EINECS: N/A
Density: 1.383g/cm3
Melting Point: N/A
Boiling Point: 350.7 °C at 760 mmHg
Flash Point: 165.9 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 40.86000
LogP: 3.08978
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Specification

The Benzenepropanenitrile, 2,4-dichloro-b-oxo-, with CAS registry number 39528-61-5, has the systematic name of 3-(2,4-dichlorophenyl)-3-oxopropanenitrile. Besides this, it is also called 2,4-Dichlorobenzoylacetonitrile. And the chemical formula of this chemical is C9H5Cl2NO.

Physical properties of Benzenepropanenitrile, 2,4-dichloro-b-oxo-: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.97; (4)ACD/LogD (pH 7.4): 0.7; (5)ACD/BCF (pH 5.5): 17.39; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 248.48; (8)ACD/KOC (pH 7.4): 13.41; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 40.86 Å2; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 50.61 cm3; (15)Molar Volume: 154.7 cm3; (16)Polarizability: 20.06×10-24cm3; (17)Surface Tension: 50.3 dyne/cm; (18)Density: 1.383 g/cm3; (19)Flash Point: 165.9 °C; (20)Enthalpy of Vaporization: 59.54 kJ/mol; (21)Boiling Point: 350.7 °C at 760 mmHg; (22)Vapour Pressure: 4.31E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CC#N)c1ccc(Cl)cc1Cl
(2)InChI: InChI=1/C9H5Cl2NO/c10-6-1-2-7(8(11)5-6)9(13)3-4-12/h1-2,5H,3H2
(3)InChIKey: AKSMJAXTUMPWCX-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C9H5Cl2NO/c10-6-1-2-7(8(11)5-6)9(13)3-4-12/h1-2,5H,3H2
(5)Std. InChIKey: AKSMJAXTUMPWCX-UHFFFAOYSA-N