bis[3-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 9820
• Molecular Formular: C15H10F6O
• Molecular Mass: 320.2297192
• Monoisotopic Mass: 320.06358426
• SMILES: OC(c1cc(ccc1)C(F)(F)F)c1cccc(c1)C(F)(F)F
• Canonical SMILES: OC(c1cccc(c1)C(F)(F)F)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H10F6O/c16-14(17,18)11-5-1-3-9(7-11)13(22)10-4-2-6-12(8-10)15(19,20)21/h1-8,13,22H
• InChIKey: WWKAKFGJTVATRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[3-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: bis[3-(trifluoromethyl)phenyl]methanol
• Synonyms: 3,3'-Bis(trifluoromethyl)benzhydrol 97%; 3,3'-Bis(trifluoromethyl)benzhydrol

Database IDs

• CAS Number: 1598-89-6
• MDL Number: MFCD00039228
• PubChem SID: 160973127
• PubChem CID: 2736113

CALCULATED PROPERTIES

• Acid pKa: 13.589481
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7458334
• LogD (pH = 7.4): 4.745833
• Log P: 4.7458334
• Molar Refractivity: 69.1041 cm^3
• Polarizability: 24.78502 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118°C/2mm

Safety Information

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