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Name |
1H-Pyrazole-4-carboxylicacid, 1-(4-chlorophenyl)-5-(trifluoromethyl)-, ethyl ester |
EINECS | 214-339-9 |
CAS No. | 112055-36-4 | Density | 1.4 g/cm3 |
PSA | 44.12000 | LogP | 3.72120 |
Solubility | N/A | Melting Point |
50 °C |
Formula | C13H10ClF3N2O2 | Boiling Point | 379 °C at 760 mmHg |
Molecular Weight | 318.68 | Flash Point | 183 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 24/25 | Risk Codes |
Xi:Irritant; |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
1-(4-Chlorophenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylicacid ethyl ester; |
Article Data | 2 |
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%.
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%.
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