2,2,2-trifluoro-1,1-bis(4-fluorophenyl)ethan-1-ol

• ChemBase ID: 9355
• Molecular Formular: C14H9F5O
• Molecular Mass: 288.212676
• Monoisotopic Mass: 288.05735601
• SMILES: C(c1ccc(cc1)F)(c1ccc(cc1)F)(O)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)(c1ccc(cc1)F)c1ccc(cc1)F
• InChI: InChI=1S/C14H9F5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H
• InChIKey: FLLLTDUIYQQQQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1,1-bis(4-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1,1-bis(4-fluorophenyl)ethanol
• Synonyms: Bis(4-fluorophenyl)trifluoromethyl carbinol; Bis(4-fluorophenyl)trifluoromethyl carbinol 97%

Database IDs

• CAS Number: 733-83-5
• MDL Number: MFCD00040103
• PubChem SID: 160972662
• PubChem CID: 259092

CALCULATED PROPERTIES

• Acid pKa: 9.968347
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.015671
• LogD (pH = 7.4): 4.014515
• Log P: 4.0156856
• Molar Refractivity: 63.1302 cm^3
• Polarizability: 23.043566 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 111-114°C/3mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false