CAS 129768-24-7 1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl chloride (HCID 14770607)

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Basic information

CAS: 129768-24-7
Standard SMILES: Cn1nc(C(F)(F)F)cc1C(=O)Cl
InChIKey: PLGFQFMBCLCVRB-UHFFFAOYSA-N
Molecular formula: C6H4ClF3N2O
Average molar mass: 212.56 g/mol
Monoisotopic mass: 211.9964249

Names & identifiers

Preferred name: 1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl chloride
IUPAC: 1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride
English name: 1H-Pyrazole-5-carbonyl chloride, 1-methyl-3-(trifluoromethyl)- (9CI)
Molecular formula: C6H4ClF3N2O
Molecular weight: 212.56

Names & synonyms

129768-24-71-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl chloride2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl chlorideMFCD034214571H-Pyrazole-5-carbonyl chloride, 1-methyl-3-(trifluoromethyl)-1-methyl-3-trifluoromethyl-1H-pyrazole-5-carbonyl chloride1H-Pyrazole-5-carbonylchloride, 1-methyl-3-(trifluoromethyl)-1H-Pyrazole-5-carbonyl chloride, 1-methyl-3-(trifluoromethyl)- (9CI)SCHEMBL951323DTXSID40563846SBB020705AKOS000308534

Show more names

29768-24-7

DB-268034CS-0300529EN300-228556G72275F0378341-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride2-Methyl-5-trifluoromethyl-2H-pyrazole-3-carbonyl chloride1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonylchloride

Database identifiers

CAS: 129768-24-7
PubChem CID

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 34.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 220

Physicochemical properties

Boiling point: 234.2 · 234.2±40.0 °C(Predicted)
Density: 1.56 · 1.56±0.1 g/cm3(Predicted)
pka: -3.1 · -3.10±0.10(Predicted)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501

Safety & regulation

Safety data

Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H314
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501