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CAS No.: | 119083-00-0 |
---|---|
Name: | 1-METHYL-5-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C6H5F3N2O2 |
Molecular Weight: | 194.113 |
Synonyms: | 1-Methyl-5-trifluoromethyl-1H-pyrazole-4-carboxylicacid; |
EINECS: | 824-664-3 |
Density: | 1.566 g/cm3 |
Melting Point: | 121.0 to 125.0 °C |
Boiling Point: | 285.573 °C at 760 mmHg |
Flash Point: | 126.51 °C |
Safety: | 24/25 |
PSA: | 55.12000 |
LogP: | 1.13710 |
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The 1H-Pyrazole-4-carboxylicacid, 1-methyl-5-(trifluoromethyl)-, with the CAS registry number 119083-00-0, is also known as 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid. It belongs to the product categories of Building Blocks; Pyrazole. This chemical's molecular formula is C6H5F3N2O2 and molecular weight is 194.11. What's more, its IUPAC name is called 1-Methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
Physical properties about 1H-Pyrazole-4-carboxylicacid, 1-methyl-5-(trifluoromethyl)- are: (1)ACD/LogP: 1.427; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.04; (4)ACD/LogD (pH 7.4): -1.70; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12) Polar Surface Area: 55.12 Å2; (13)Index of Refraction: 1.498; (14)Molar Refractivity: 36.317 cm3; (15)Molar Volume: 123.918 cm3; (16)Polarizability: 14.397×10-24cm3; (17)Surface Tension: 36.373 dyne/cm; (18)Density: 1.566 g/cm3; (19)Flash Point: 126.51 °C; (20)Enthalpy of Vaporization: 55.41 kJ/mol; (21)Boiling Point: 285.573 °C at 760 mmHg; (22)Vapour Pressure: 0.0010 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)c1c(C(=O)O)cnn1C
(2) InChI: InChI=1S/C6H5F3N2O2/c1-11-4(6(7,8)9)3(2-10-11)5(12)13/h2H,1H3,(H,12,13)
(3) InChIKey: VAKOSNKAXYJZRG-UHFFFAOYSA-N