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6097-31-0

Basic Information
CAS No.: 6097-31-0
Name: 2-(3,4-dichlorophenyl)-3-oxobutanenitrile
Article Data: 2
Molecular Structure:
Molecular Structure of 6097-31-0 (2-(3,4-dichlorophenyl)-3-oxobutanenitrile)
Formula: C10H7Cl2NO
Molecular Weight: 228.078
Synonyms: Acetoacetonitrile, 2-(3,4-dichlorophenyl)- (7CI,8CI);2-(3,4-dichlorophenyl)-3-oxo-butanenitrile;benzeneacetonitrile, α-acetyl-3,4-dichloro-;
Density: 1.338 g/cm3
Melting Point: 161-163 °C
Boiling Point: 303.4 °C at 760 mmHg
Flash Point: 137.3 °C
PSA: 40.86000
LogP: 3.18958
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Specification

The Benzeneacetonitrile, a-acetyl-3,4-dichloro-, with the CAS registry number 6097-31-0, has the systematic name of 2-(3,4-dichlorophenyl)-3-oxo-butanenitrile. And the molecular formula of this chemical is C10H7Cl2NO. In addition, it should be stored in the dry and cool environment.

The physical properties of Benzeneacetonitrile, a-acetyl-3,4-dichloro- are as following: (1)ACD/LogP: 2.30; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 40.86 Å2; (7)Index of Refraction: 1.556; (8)Molar Refractivity: 54.8 cm3; (9)Molar Volume: 170.4 cm3; (10)Polarizability: 21.72×10-24cm3; (11)Surface Tension: 47.4 dyne/cm; (12)Density: 1.338 g/cm3; (13)Flash Point: 137.3 °C; (14)Enthalpy of Vaporization: 54.37 kJ/mol; (15)Boiling Point: 303.4 °C at 760 mmHg; (16)Vapour Pressure: 0.000931 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)C(C#N)c1ccc(c(c1)Cl)Cl
(2)InChI: InChI=1/C10H7Cl2NO/c1-6(14)8(5-13)7-2-3-9(11)10(12)4-7/h2-4,8H,1H3
(3)InChIKey: JDRJWFLOZMCQMW-UHFFFAOYAI