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| CAS No.: | 128455-63-0 |
|---|---|
| Name: | 5-CHLORO-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C6H4ClF3N2O2 |
| Molecular Weight: | 228.558 |
| Synonyms: | 1-Methyl-3-trifluoromethyl-5-chloropyrazole-4-carboxylicacid;3-(Trifluoromethyl)-5-chloro-1-methyl-1H-pyrazole-4-carboxylic acid;5-Chloro-1-methyl-3-trifluoromethyl-4-pyrazolecarboxylic acid; |
| EINECS: | 671-543-4 |
| Density: | 1.71 g/cm3 |
| Melting Point: | 201 °C |
| Boiling Point: | 284.4 °C at 760 mmHg |
| Flash Point: | 125.8 °C |
| Hazard Symbols: | R34:Causes burns.; |
| Risk Codes: | C:Corrosive; ">  C:Corrosive; |
| Safety: | 26 |
| PSA: | 55.12000 |
| LogP: | 1.79050 |
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Specification
The CAS registry number of 1H-Pyrazole-4-carboxylicacid, 5-chloro-1-methyl-3-(trifluoromethyl)- is 128455-63-0. The IUPAC name is 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid. In addition, the molecular formula is C6H4ClF3N2O2 and the molecular weight is 228.56. What's more, it is a irritating chemiacl and belongs to the classes of Carboxylic Acids; Pyrazoles & Triazoles; Carboxylic Acids; Pyrazoles & Triazoles; Building Blocks; Pyrazole. And it should be stored in a cool and dry place.
Physical properties about 1H-Pyrazole-4-carboxylicacid, 5-chloro-1-methyl-3-(trifluoromethyl)- are: (1)ACD/LogP: 1.15 ; (2)ACD/LogD (pH 5.5): -1.89; (3)ACD/LogD (pH 7.4): -1.99; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 44.12 Å2; (12)Index of Refraction: 1.526; (13)Molar Refractivity: 40.91 cm3; (14)Molar Volume: 133.2 cm3; (15)Polarizability: 16.22 ×10-24cm3; (16)Surface Tension: 39 dyne/cm; (17)Density: 1.71 g/cm3; (18)Flash Point: 125.8 °C; (19)Enthalpy of Vaporization: 55.27 kJ/mol; (20)Boiling Point: 284.4 °C at 760 mmHg; (21)Vapour Pressure: 0.0014 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(nn(c1Cl)C)C(F)(F)F
(2)InChI: InChI=1/C6H4ClF3N2O2/c1-12-4(7)2(5(13)14)3(11-12)6(8,9)10/h1H3,(H,13,14)
(3)InChIKey: IKGVBNQPAJOSFP-UHFFFAOYAQ