3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 10439
• Molecular Formular: C4H3F3N2
• Molecular Mass: 136.0752296
• Monoisotopic Mass: 136.02483277
• SMILES: [nH]1nc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1cc[nH]n1)(F)F
• InChI: InChI=1S/C4H3F3N2/c5-4(6,7)3-1-2-8-9-3/h1-2H,(H,8,9)
• InChIKey: PYXNITNKYBLBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-(trifluoromethyl)-1H-pyrazole
• Synonyms: 3-(trifluoromethyl)-1H-pyrazole; 3-(Trifluoromethyl)-1H-pyrazole 99%; 3-(Trifluoromethyl)pyrazole; 3-(Trifluoromethyl)pyrazole; 3-(三氟甲基)吡唑

Database IDs

• CAS Number: 20154-03-4
• MDL Number: MFCD00115018
• Beilstein Number: 1564179
• PubChem SID: 24865363; 160973746
• PubChem CID: 1807034

CALCULATED PROPERTIES

• Acid pKa: 12.85554
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5411267
• LogD (pH = 7.4): 1.5411271
• Log P: 1.5411286
• Molar Refractivity: 25.3471 cm^3
• Polarizability: 8.668123 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47 °C(lit.); 45-47°C; 46 - 47°C; 46-50 °C; 49-50°C
• Boiling Point: 70 °C/2 mmHg(lit.); 70°C/2mm; 72°C/120mm
• Hydrophobicity(logP): 1.516

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95%; 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C4H3F3N2

DETAILS

Sigma Aldrich - 406228

Application
Used in copper-catalyzed pyrazole N-arylation.1,2
Packaging
1, 5 g in glass bottle