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Basic Information
CAS No.: 98534-74-8
Name: Ethyl 5-chloro-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate
Molecular Structure:
Molecular Structure of 98534-74-8 (Ethyl 5-chloro-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate)
Formula: C12H10Cl2N2O2
Molecular Weight: 285.13
Synonyms: 5-Chloro-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester;
Density: 1.385 g/cm3
Melting Point: 55-57 °C
Boiling Point: 396.917 °C at 760 mmHg
Flash Point: 193.849 °C
PSA: 44.12000
LogP: 3.35580
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Specification

The Ethyl 5-chloro-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate, with the CAS registry number 98534-74-8, is also known as 5-Chloro-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester. This chemical's molecular formula is C12H10Cl2N2O2 and molecular weight is 285.13. What's more, its systematic name is Ethyl 5-chloro-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate. 

Physical properties of Ethyl 5-chloro-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate are: (1)ACD/LogP: 3.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 271; (6)ACD/BCF (pH 7.4): 271; (7)ACD/KOC (pH 5.5): 1921; (8)ACD/KOC (pH 7.4): 1921; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 71.016 cm3; (15)Molar Volume: 205.84 cm3; (16)Polarizability: 28.153×10-24 cm3; (17)Surface Tension: 46.311 dyne/cm; (18)Density: 1.385 g/cm3; (19)Flash Point: 193.849 °C; (20)Enthalpy of Vaporization: 64.728 kJ/mol; (21)Boiling Point: 396.917 °C at 760 mmHg.

Preparation: this chemical can be prepared by 5-amino-1-(3-chloro-phenyl)-1H-pyrazole-4-carboxylic acid ethyl ester by heating. This reaction will need reagent nitrosyl chloride and solvent CHCl3 with the reaction time of 5 min. The yield is about 77%.

Ethyl 5-chloro-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate can be prepared by 5-amino-1-(3-chloro-phenyl)-1H-pyrazole-4-carboxylic acid ethyl ester by heating

Uses of Ethyl 5-chloro-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate: it can be used to produce 1-(3-chlorophenyl)-5-cyano-1H-pyrazole-4-carboxylic acid, ethyl ester at the temperature of 100 °C. It will need reagents hydrocyanic acid, sodium salt and solvent dimethylformamide with the reaction time of 5 hours. The yield is about 85%.

Ethyl 5-chloro-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate can be used to produce 1-(3-chlorophenyl)-5-cyano-1H-pyrazole-4-carboxylic acid, ethyl ester at the temperature of 100 °C

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c2cnn(c1cc(Cl)ccc1)c2Cl
(2)InChI: InChI=1S/C12H10Cl2N2O2/c1-2-18-12(17)10-7-15-16(11(10)14)9-5-3-4-8(13)6-9/h3-7H,2H2,1H3
(3)InChIKey: CBWBLNNGPMXDKI-UHFFFAOYSA-N