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866838-00-8

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Basic Information
CAS No.: 866838-00-8
Name: 5-Amino-1-(2-chloro-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester
Molecular Structure:
Molecular Structure of 866838-00-8 (5-Amino-1-(2-chloro-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester)
Formula: C12H12ClN3O2
Molecular Weight: 265.699
Synonyms: ethyl 5-amino-1-(2-chlorophenyl)-1H-pyrazole-3-carboxylate;5-Amino-1-(2-chloro-phenyl)-1H-pyrazole-3-carboxylicacidethylester;QC-4450;
Density: 1.374 g/cm3
Boiling Point: 443.272 °C at 760 mmHg
Flash Point: 221.883 °C
PSA: 70.14000
LogP: 2.86580
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Specification

The 5-Amino-1-(2-chloro-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester is an organic compound with the formula C12H12ClN3O2. With the CAS registry number 866838-00-8, the systematic name of this chemical is ethyl 5-amino-1-(2-chlorophenyl)pyrazole-3-carboxylate.

Physical properties about 5-Amino-1-(2-chloro-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester are: (1)ACD/LogP: 2.23 ; (2)ACD/LogD (pH 5.5): 2.233; (3)ACD/LogD (pH 7.4): 2.233; (4)ACD/BCF (pH 5.5): 29.331; (5)ACD/BCF (pH 7.4): 29.332; (6)ACD/KOC (pH 5.5): 390.779; (7)ACD/KOC (pH 7.4): 390.783; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 70.14 Å2; (12)Index of Refraction: 1.625; (13)Molar Refractivity: 68.33 cm3; (14)Molar Volume: 193.309 cm3; (15)Polarizability: 27.088×10-24cm3; (16)Surface Tension: 50.487 dyne/cm; (17)Density: 1.374 g/cm3; (18)Flash Point: 221.883 °C; (19)Enthalpy of Vaporization: 70.089 kJ/mol; (20)Boiling Point: 443.272 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1cc(n(n1)c2ccccc2Cl)N
(2)InChI: InChI=1/C12H12ClN3O2/c1-2-18-12(17)9-7-11(14)16(15-9)10-6-4-3-5-8(10)13/h3-7H,2,14H2,1H3
(3)InChIKey: FBOILMBKKUPOPT-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C12H12ClN3O2/c1-2-18-12(17)9-7-11(14)16(15-9)10-6-4-3-5-8(10)13/h3-7H,2,14H2,1H3
(5)Std. InChIKey: FBOILMBKKUPOPT-UHFFFAOYSA-N