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CAS No.: | 497833-04-2 |
---|---|
Name: | 4-Formyl-5-(trifluoromethyl)-1-methyl-1H-pyrazole |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C6H5F3N2O |
Molecular Weight: | 178.114 |
Synonyms: | 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxaldehyde; |
EINECS: | 1312995-182-4 |
Density: | 1.407 g/cm3 |
Melting Point: | 56-58 °C(Solv: hexane (110-54-3)) |
Boiling Point: | 231.987 °C at 760 mmHg |
Flash Point: | 94.103 °C |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37 |
PSA: | 34.89000 |
LogP: | 1.25140 |
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The 1H-Pyrazole-4-carboxaldehyde,1-methyl-5-(trifluoromethyl)-, with the CAS registry number 497833-04-2, is also known as 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde. It belongs to the product categories of Building Blocks; Pyrazole. This chemical's molecular formula is C6H5F3N2O and molecular weight is 178.11. What's more, its IUPAC name is called 1-Methyl-5-(trifluoromethyl)pyrazole-4-carbaldehyde.
Physical properties about 1H-Pyrazole-4-carboxaldehyde,1-methyl-5-(trifluoromethyl)- are: (1)ACD/LogP: 0.077; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.08; (4)ACD/LogD (pH 7.4): 0.08; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 26.24; (8)ACD/KOC (pH 7.4): 26.24; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 34.89 Å2; (13)Index of Refraction: 1.472; (14)Molar Refractivity: 35.465 cm3; (15)Molar Volume: 126.58 cm3; (16)Polarizability: 14.06×10-24cm3; (17)Surface Tension: 30.988 dyne/cm; (18)Density: 1.407 g/cm3; (19)Flash Point: 94.103 °C; (20)Enthalpy of Vaporization: 46.866 kJ/mol; (21)Boiling Point: 231.987 °C at 760 mmHg; (22)Vapour Pressure: 0.060 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)c1c(C=O)cnn1C
(2) InChI: InChI=1S/C6H5F3N2O/c1-11-5(6(7,8)9)4(3-12)2-10-11/h2-3H,1H3
(3) InChIKey: UPFJYPJGFYQTRE-UHFFFAOYSA-N