2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase ID: 282889
• Molecular Formular: C9H6F6O
• Molecular Mass: 244.1337592
• Monoisotopic Mass: 244.03228413
• SMILES: C(c1cc(C(C(F)(F)F)O)ccc1)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H6F6O/c10-8(11,12)6-3-1-2-5(4-6)7(16)9(13,14)15/h1-4,7,16H
• InChIKey: BSMNENKVFMPEGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanol
• Synonyms: 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethan-1-ol

Database IDs

• MDL Number: MFCD00455619
• PubChem SID: 180668420
• PubChem CID: 244559

CALCULATED PROPERTIES

• Acid pKa: 10.69132
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0986052
• LogD (pH = 7.4): 3.098386
• Log P: 3.0986078
• Molar Refractivity: 43.9679 cm^3
• Polarizability: 15.68564 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31 - 33°C
• Hydrophobicity(logP): 2.76

Product Information

• Purity: 95%