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CAS No.: | 128694-63-3 |
---|---|
Name: | 2-Methyl-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C6H5F3N2O2 |
Molecular Weight: | 194.113 |
Synonyms: | 1H-Pyrazole-5-carboxylic acid, 1-methyl-3-(trifluoromethyl)-; |
EINECS: | 673-161-3 |
Density: | 1.56 g/cm3 |
Melting Point: | 131-133℃ |
Boiling Point: | 288.8 °C at 760 mmHg |
Flash Point: | 128.4 °C |
Risk Codes: | 22-36/37/38 |
Safety: | 26-36 |
PSA: | 55.12000 |
LogP: | 1.13710 |
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The 2-Methyl-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid, with the CAS registry number of 128694-63-3, is also known as 1H-Pyrazole-5-carboxylic acid, 1-methyl-3-(trifluoromethyl)-. Its molecular formula is C6H5F3N2O2 and molecular weight is 194.111310. What's more, its IUPAC name is 2-Methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid.
Physical properties about the 2-Methyl-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid are: (1)ACD/LogP: 0.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.84; (4)ACD/LogD (pH 7.4): -2.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.497; (14)Molar Refractivity: 36.31 cm3; (15)Molar Volume: 123.9 cm3; (16)Surface Tension: 36.3 dyne/cm; (17)Density: 1.56 g/cm3; (18)Flash Point: 128.4 °C; (19)Enthalpy of Vaporization: 55.77 kJ/mol; (20)Boiling Point: 288.8 °C at 760 mmHg; (21)Vapour Pressure: 0.00106 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1cc(nn1C)C(F)(F)F
(2) InChI: InChI=1/C6H5F3N2O2/c1-11-3(5(12)13)2-4(10-11)6(7,8)9/h2H,1H3,(H,12,13)
(3) InChIKey: AQUQLOWJSBFHBD-UHFFFAOYAK