Name: ETHYL 1-(4-CHLOROPHENYL)-5-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLATE
SKU: 112055-36-4

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Basic Information

Molecular Structure:
CAS No.:	112055-36-4
Name:	ETHYL 1-(4-CHLOROPHENYL)-5-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLATE
Article Data:	2

Formula:	C₁₃H₁₀ClF₃N₂O₂
Molecular Weight:	318.68
Synonyms:	1-(4-Chlorophenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylicacid ethyl ester;
EINECS:	214-339-9
Density:	1.4 g/cm³
Melting Point:	50 °C
Boiling Point:	379 °C at 760 mmHg
Flash Point:	183 °C
Hazard Symbols:	Xi
Risk Codes:	Xi:Irritant; "> Xi:Irritant;
Safety:	24/25
PSA:	44.12000
LogP:	3.72120

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Specification

The CAS registry number of 1H-Pyrazole-4-carboxylicacid, 1-(4-chlorophenyl)-5-(trifluoromethyl)-, ethyl ester is 112055-36-4. The IUPAC name is ethyl 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate. In addition, the molecular formula is C₁₃H₁₀ClF₃N₂O₂ and the molecular weight is 318.68. What's more, it should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 4.19; (2)ACD/LogD (pH 5.5): 4.19; (3)ACD/LogD (pH 7.4): 4.19; (4)ACD/BCF (pH 5.5): 902.46; (5)ACD/BCF (pH 7.4): 902.46; (6)ACD/KOC (pH 5.5): 4540.42; (7)ACD/KOC (pH 7.4): 4540.42; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 44.12 Å²; (11)Index of Refraction: 1.54; (12)Molar Refractivity: 71.16 cm³; (13)Molar Volume: 226.7 cm³; (14)Polarizability: 28.21 ×10^-24cm³; (15)Surface Tension: 37.8 dyne/cm; (16)Density: 1.4 g/cm³; (17)Flash Point: 183 °C; (18)Enthalpy of Vaporization: 62.7 kJ/mol; (19)Boiling Point: 379 °C at 760 mmHg; (20)Vapour Pressure: 6.04E-06 mmHg at 25°C.

Preparation of 1H-Pyrazole-4-carboxylicacid, 1-(4-chlorophenyl)-5-(trifluoromethyl)-, ethyl ester: it can be prepared by 3ζ-ethoxy-2-trifluoroacetyl-acrylic acid ethyl ester and (4-chloro-phenyl)-hydrazine; hydrochloride. This reaction will need reagent triethylamine and solvent ethanol. The yield is about 65%.

1H-Pyrazole-4-carboxylicacid, 1-(4-chlorophenyl)-5-(trifluoromethyl)-, ethyl ester can be prepared by 3ζ-ethoxy-2-trifluoroacetyl-acrylic acid ethyl ester and (4-chloro-phenyl)-hydrazine; hydrochloride

Uses of 1H-Pyrazole-4-carboxylicacid, 1-(4-chlorophenyl)-5-(trifluoromethyl)-, ethyl ester: it can be used to get 1-(4-chloro-phenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid. This reaction will need reagent KOH and solvent ethanol. The reaction time is 2 hours by heating. The yield is about 67%.

1H-Pyrazole-4-carboxylicacid, 1-(4-chlorophenyl)-5-(trifluoromethyl)-, ethyl ester can be used to get 1-(4-chloro-phenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid.

When you are using this chemical, please be cautious about it as the following:
During using it, you should avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c2c(cnn2c1ccc(Cl)cc1)C(=O)OCC
(2)InChI: InChI=1/C13H10ClF3N2O2/c1-2-21-12(20)10-7-18-19(11(10)13(15,16)17)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3
(3)InChIKey: AXOBLWLBBFCXOG-UHFFFAOYAF