1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase ID: 99826
• Molecular Formular: C10H8F6O
• Molecular Mass: 258.1603392
• Monoisotopic Mass: 258.0479342
• SMILES: OC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• Canonical SMILES: CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O
• InChI: InChI=1S/C10H8F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-5,17H,1H3
• InChIKey: MMSCIQKQJVBPIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: 1-[3,5-bis(trifluoromethyl)phenyl]ethanol
• Synonyms: 1-[3,5-Bis(trifluoromethyl)phenyl]ethan-1-ol; alpha-Methyl-3,5-bis(trifluoromethyl)benzyl alcohol 99+%; 1-(3,5-Bis(trifluoromethyl)phenyl)ethanol; 1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-ol

Database IDs

• CAS Number: 368-63-8
• MDL Number: MFCD01632521
• PubChem SID: 162086073
• PubChem CID: 6425739

CALCULATED PROPERTIES

• Acid pKa: 14.624308
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.378168
• LogD (pH = 7.4): 3.378168
• Log P: 3.378168
• Molar Refractivity: 49.2401 cm^3
• Polarizability: 17.407524 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 3.179

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%