CAS 154471-65-5 1-Methyl-3-(trifluoromethyl)-1H-pyrazole (HCID 2780404)

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Basic information

CAS: 154471-65-5
Standard SMILES: Cn1ccc(C(F)(F)F)n1
InChIKey: MQSLINQSJFALSP-UHFFFAOYSA-N
Molecular formula: C5H5F3N2
Average molar mass: 150.1 g/mol
Monoisotopic mass: 150.04048282

Names & identifiers

Preferred name: 1-Methyl-3-(trifluoromethyl)-1H-pyrazole
IUPAC: 1-methyl-3-(trifluoromethyl)pyrazole
English name: 1-Methyl-3-(trifluoromethyl)-1H-pyrazole
Molecular formula: C5H5F3N2
Molecular weight: 150.1

Names & synonyms

1-Methyl-3-(trifluoromethyl)-1H-pyrazole154471-65-5DTXSID20381661RefChem:231742DTXCID503326861-methyl-3-(trifluoromethyl)pyrazole1-Methyl-3-trifluoromethyl-1H-pyrazoleMFCD001798671-methyl-3-trifluoromethylpyrazol1H-Pyrazole, 1-methyl-3-(trifluoromethyl)-3-trifluoromethyl-1-methylpyrazoleCS-W010973

Show more names

1-Methyl-3-trifluoromethyl-1H-pyrazole ,97%

AC-4835EN300-124084Z12016195741-methyl-3-(trifSCHEMBL73630SCHEMBL174430SCHEMBL192417orb3030246

Database identifiers

CAS: 154471-65-5
PubChem CID: 2780404
DTXSID: DTXSID20381661
Nikkaji: J872.441E

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 17.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 123

Physicochemical properties

Boiling point: 137.7 · 137.7±35.0 °C(Predicted)
Density: 1.32 g/ml · 1.32g/ml
storage temp.: 2 · 2-8°C
pka: -0.71 · -0.71±0.10(Predicted)
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C5H5F3N2/c1-10-3-2-4(9-10)5(6,7)8/h2-3H,1H3
InChIKey: MQSLINQSJFALSP-UHFFFAOYSA-N
SMILES: N1(C)C=CC(C(F)(F)F)=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Safety Statements: 22 · 22-24/25
HS Code: 29331990 · 29331990