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110821-39-1

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Basic Information
CAS No.: 110821-39-1
Name: Ethyl 5-bromo-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate
Article Data: 1
Molecular Structure:
Molecular Structure of 110821-39-1 (Ethyl 5-bromo-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate)
Formula: C12H10BrClN2O2
Molecular Weight: 329.581
Synonyms: Ethyl 5-bromo-1-(3-chlorophenyl)pyrazole-4-carboxylate;
Density: 1.57g/cm3
Melting Point: 73-74 °C
Boiling Point: 408.9 °C at 760 mmHg
Flash Point: 201.1 °C
PSA: 44.12000
LogP: 3.46490
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Specification

The Ethyl 5-bromo-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate has the CAS registry number 110821-39-1. This chemical's molecular formula is C12H10BrClN2O2 and molecular weight is 329.58. What's more, its IUPAC name is ethyl 5-bromo-1-(3-chlorophenyl)pyrazole-4-carboxylate.

Physical properties of Ethyl 5-bromo-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate are: (1)ACD/LogP: 3.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.57; (4)ACD/BCF (pH 5.5): 303.88; (5)ACD/KOC (pH 5.5): 2083.18; (6)#H bond acceptors: 4; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 44.12 Å2; (10)Index of Refraction: 1.625; (11)Molar Refractivity: 73.97 cm3; (12)Molar Volume: 209 cm3; (13)Surface Tension: 48.4 dyne/cm; (14)Density: 1.57 g/cm3; (15)Flash Point: 201.1 °C; (16)Enthalpy of Vaporization: 66.11 kJ/mol; (17)Boiling Point: 408.9 °C at 760 mmHg; (18)Vapour Pressure: 6.74E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by 5-amino-1-(3-chloro-phenyl)-1H-pyrazole-4-carboxylic acid ethyl ester at the ambient temperature. This reaction will need reagent Br2, isopentyl nitrite and solvent CHCl3 with the reaction time of 4 hours. The yield is about 56%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C1=C(N(N=C1)C2=CC(=CC=C2)Cl)Br
(2)InChI: InChI=1S/C12H10BrClN2O2/c1-2-18-12(17)10-7-15-16(11(10)13)9-5-3-4-8(14)6-9/h3-7H,2H2,1H3
(3)InChIKey: YOCBKBMHHLOLPG-UHFFFAOYSA-N