2,2,2-trifluoro-1,1-diphenylethan-1-ol

• ChemBase ID: 11773
• Molecular Formular: C14H11F3O
• Molecular Mass: 252.2317496
• Monoisotopic Mass: 252.07619963
• SMILES: C(c1ccccc1)(c1ccccc1)(C(F)(F)F)O
• Canonical SMILES: OC(C(F)(F)F)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H11F3O/c15-14(16,17)13(18,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,18H
• InChIKey: MJZYEOYNWIIQIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1,1-diphenylethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1,1-diphenylethanol
• Synonyms: a-(Trifluoromethyl)benzhydrol; Diphenyl(trifluoromethyl)carbinol; α-(Trifluoromethyl)benzhydrol

Database IDs

• CAS Number: 379-18-0
• MDL Number: MFCD00021800
• PubChem SID: 160975080
• PubChem CID: 238346

CALCULATED PROPERTIES

• Acid pKa: 10.024826
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7302687
• LogD (pH = 7.4): 3.7292535
• Log P: 3.7302816
• Molar Refractivity: 62.6974 cm^3
• Polarizability: 23.386467 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%