1H-Pyrazole-4-carboxaldehyde,1-methyl-5-(trifluoromethyl)- supplier

Name
4-Formyl-5-(trifluoromethyl)-1-methyl-1H-pyrazole
EINECS 1312995-182-4
CAS No. 497833-04-2
Article Data3
CAS DataBase
Density 1.407 g/cm³
Solubility
Melting Point 56-58 °C(Solv: hexane (110-54-3))
Formula C₆H₅F₃N₂O
Boiling Point 231.987 °C at 760 mmHg
Molecular Weight 178.114
Flash Point 94.103 °C
Transport Information
Appearance
Safety 26-36/37
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols
Synonyms 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxaldehyde;
PSA 34.89000
LogP 1.25140

1H-Pyrazole-4-carboxaldehyde,1-methyl-5-(trifluoromethyl)- Specification

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

Product Name

4-Formyl-5-(trifluoromethyl)-1-methyl-1H-pyrazole

1H-Pyrazole-4-carboxaldehyde,1-methyl-5-(trifluoromethyl)- Specification

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