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85174-68-1

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Basic Information
CAS No.: 85174-68-1
Name: 5-Chloro-1-phenyl-1H-pyrazole-3-carboxylic acid ethyl ester
Molecular Structure:
Molecular Structure of 85174-68-1 (5-Chloro-1-phenyl-1H-pyrazole-3-carboxylic acid ethyl ester)
Formula: C12H11ClN2O2
Molecular Weight: 250.685
Synonyms: Ethyl 5-chloro-1-phenyl-pyrazole-3-carboxylate;
Density: 1.276 g/cm3
Boiling Point: 367.641 °C at 760 mmHg
Flash Point: 176.143 °C
PSA: 44.12000
LogP: 2.70240
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Specification

The 5-Chloro-1-phenyl-1H-pyrazole-3-carboxylic acid ethyl ester has the CAS registry number 85174-68-1. This chemical's molecular formula is C12H11ClN2O2 and molecular weight is 250.68. What's more, its systematic name is ethyl 5-chloro-1-phenyl-pyrazole-3-carboxylate.

Physical properties of 5-Chloro-1-phenyl-1H-pyrazole-3-carboxylic acid ethyl ester are: (1)ACD/LogP: 3.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.88; (4)ACD/LogD (pH 7.4): 3.88; (5)ACD/BCF (pH 5.5): 523.022; (6)ACD/BCF (pH 7.4): 523.022; (7)ACD/KOC (pH 5.5): 3072.694; (8)ACD/KOC (pH 7.4): 3072.694; (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: 1.591; (14)Molar Refractivity: 66.416 cm3; (15)Molar Volume: 196.515 cm3; (16)Polarizability: 26.329×10-24cm3; (17)Surface Tension: 44.698 dyne/cm; (18)Density: 1.276 g/cm3; (19)Flash Point: 176.143 °C; (20)Enthalpy of Vaporization: 61.42 kJ/mol; (21)Boiling Point: 367.641 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1cc(n(n1)c2ccccc2)Cl
(2)InChI: InChI=1S/C12H11ClN2O2/c1-2-17-12(16)10-8-11(13)15(14-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3
(3)InChIKey: HHGJWXHAQYLLDK-UHFFFAOYSA-N