4-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 43155
• Molecular Formular: C4H3F3N2
• Molecular Mass: 136.0752296
• Monoisotopic Mass: 136.02483277
• SMILES: c1(C(F)(F)F)c[nH]nc1
• Canonical SMILES: FC(c1c[nH]nc1)(F)F
• InChI: InChI=1S/C4H3F3N2/c5-4(6,7)3-1-8-9-2-3/h1-2H,(H,8,9)
• InChIKey: KDEJQUNODYXYBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 4-(trifluoromethyl)-1H-pyrazole
• Synonyms: 4-Trifluoromethyl-1H-pyrazole; 4-(Trifluoromethyl)-1H-pyrazole

Database IDs

• CAS Number: 52222-73-8
• MDL Number: MFCD11226572
• PubChem SID: 162047918
• PubChem CID: 12777795

CALCULATED PROPERTIES

• Acid pKa: 12.114948
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1552553
• LogD (pH = 7.4): 1.1552697
• Log P: 1.1552783
• Molar Refractivity: 25.7191 cm^3
• Polarizability: 8.665217 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78 °C; 76-78°C; 76-78°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; >97%; 97%; 98%