[3-(2,2,2-trifluoroethoxy)phenyl]methanol

• ChemBase ID: 273294
• Molecular Formular: C9H9F3O2
• Molecular Mass: 206.1617696
• Monoisotopic Mass: 206.05546419
• SMILES: C(COc1cc(CO)ccc1)(F)(F)F
• Canonical SMILES: OCc1cccc(c1)OCC(F)(F)F
• InChI: InChI=1S/C9H9F3O2/c10-9(11,12)6-14-8-3-1-2-7(4-8)5-13/h1-4,13H,5-6H2
• InChIKey: VIVCPZPHCLORGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,2,2-trifluoroethoxy)phenyl]methanol
• IUPAC Traditional name: [3-(2,2,2-trifluoroethoxy)phenyl]methanol
• Synonyms: [3-(2,2,2-trifluoroethoxy)phenyl]methanol

Database IDs

• MDL Number: MFCD11149514
• PubChem SID: 164329204
• PubChem CID: 28561917

CALCULATED PROPERTIES

• Acid pKa: 14.936168
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.003321
• LogD (pH = 7.4): 2.003321
• Log P: 2.003321
• Molar Refractivity: 44.7872 cm^3
• Polarizability: 16.568947 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 32°C
• Hydrophobicity(logP): 1.816

Product Information

• Purity: 95%