1-[4-fluoro-3-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase ID: 243110
• Molecular Formular: C9H8F4O
• Molecular Mass: 208.1528328
• Monoisotopic Mass: 208.05112776
• SMILES: c1(C(F)(F)F)cc(ccc1F)C(O)C
• Canonical SMILES: CC(c1ccc(c(c1)C(F)(F)F)F)O
• InChI: InChI=1S/C9H8F4O/c1-5(14)6-2-3-8(10)7(4-6)9(11,12)13/h2-5,14H,1H3
• InChIKey: VVMUNUHSORCOAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanol
• Synonyms: 1-[4-fluoro-3-(trifluoromethyl)phenyl]ethan-1-ol

Database IDs

• MDL Number: MFCD06797339
• PubChem SID: 164299020
• PubChem CID: 24721069

CALCULATED PROPERTIES

• Acid pKa: 14.6745405
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6430216
• LogD (pH = 7.4): 2.6430216
• Log P: 2.6430216
• Molar Refractivity: 43.4828 cm^3
• Polarizability: 15.672873 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.439

Product Information

• Purity: 95%