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75473-09-5

Basic Information
CAS No.: 75473-09-5
Name: Benzenepropanenitrile, 2,3-dichloro-b-oxo-
Article Data: 2
Cas Database
Molecular Structure:
Molecular Structure of 75473-09-5 (Benzenepropanenitrile, 2,3-dichloro-b-oxo-)
Formula: C9H5Cl2NO
Molecular Weight: 214
Synonyms: (2,3-Dichlorobenzoyl)acetonitrile;3-(2,3-dichlorophenyl)-3-oxopropanenitrile;
EINECS: N/A
Density: 1.383 g/cm3
Melting Point: 65-66 °C(Solv: ethyl ether (60-29-7))
Boiling Point: 351.5 °C at 760 mmHg
Flash Point: 166.4 °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,2,3-dichloro-b-oxo- with CAS registry number of 75473-09-5 is also called 3-(2,3-dichlorophenyl)-3-oxopropanenitrile and (2,3-Dichlorobenzoyl)acetonitrile. Its Molecular formula is C9H5Cl2NO and Molecular weight is 214. The systematic name is 3-(2,3-Dichlorophenyl)-3-oxopropanenitrile.

Physical properties about this chemical are: (1) ACD/LogP: 2.12; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.92; (4) ACD/LogD (pH 7.4): 0.51; (5) ACD/BCF (pH 5.5): 15.26; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 215.6; (8) ACD/KOC (pH 7.4):  8.38; (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: 20.06×10-24 cm3; (17) Surface Tension: 50.3 dyne/cm; (18) Density: 1.383 g/cm3; (19) Flash Point: 166.4 °C; (20) Enthalpy of Vaporization: 59.62 kJ/mol; (21) Boiling Point: 351.5 °C at 760 mmHg; (22) Vapour Pressure: 4.1E-05 mmHg at 25°C.

Preparation of  Benzenepropanenitrile, 2,3-dichloro-b-oxo-: this chemical is prepared by reaction of 3-(2,3-dichloro-phenyl)-3-imino-propanenitrile.
 

The reaction needs reagent conc. aq. HCl. The yield is about 90%.

Uses of Benzenepropanenitrile, 2,3-dichloro-b-oxo-: it is used to produce other chemicals. For example, it is used to produce (2-amino-thiophen-3-yl)-(2,3-dichloro-phenyl)-methanone.

The reaction occurs with reagent Et3N and solvent dioxane, and other condition of heating for 35 minutes. The yield is 74%.

People can use the following data to convert to the molecule structure:
(1) SMILES: Clc1c(cccc1Cl)C(=O)CC#N;
(2) InChI: InChI=1/C9H5Cl2NO/c10-7-3-1-2-6(9(7)11)8(13)4-5-12/h1-3H,4H2;
(3) InChIKey: IIIBLZWDWAXKNN-UHFFFAOYAS;
(4) Std. InChI: InChI=1S/C9H5Cl2NO/c10-7-3-1-2-6(9(7)11)8(13)4-5-12/h1-3H,4H2;
(5) Std. InChIKey: IIIBLZWDWAXKNN-UHFFFAOYSA-N