2-[3-(trifluoromethyl)-1H-pyrazol-4-yl]ethan-1-ol

• ChemBase ID: 254200
• Molecular Formular: C6H7F3N2O
• Molecular Mass: 180.1277896
• Monoisotopic Mass: 180.05104751
• SMILES: c1(C(F)(F)F)n[nH]cc1CCO
• Canonical SMILES: OCCc1c[nH]nc1C(F)(F)F
• InChI: InChI=1S/C6H7F3N2O/c7-6(8,9)5-4(1-2-12)3-10-11-5/h3,12H,1-2H2,(H,10,11)
• InChIKey: LCGDQQZYWOMJAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)-1H-pyrazol-4-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanol
• Synonyms: 2-[3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanol

Database IDs

• MDL Number: MFCD07779815
• PubChem SID: 164310110
• PubChem CID: 10678923

CALCULATED PROPERTIES

• Acid pKa: 14.761298
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0624386
• LogD (pH = 7.4): 1.06244
• Log P: 1.06244
• Molar Refractivity: 36.918 cm^3
• Polarizability: 12.847281 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 0.477

Product Information

• Purity: 95%