4-[1,1,2,2-tetrafluoro-2-(4-hydroxyphenyl)ethyl]phenol

• ChemBase ID: 94706
• Molecular Formular: C14H10F4O2
• Molecular Mass: 286.2216128
• Monoisotopic Mass: 286.06169244
• SMILES: FC(c1ccc(cc1)O)(F)C(c1ccc(cc1)O)(F)F
• Canonical SMILES: FC(C(c1ccc(cc1)O)(F)F)(c1ccc(cc1)O)F
• InChI: InChI=1S/C14H10F4O2/c15-13(16,9-1-5-11(19)6-2-9)14(17,18)10-3-7-12(20)8-4-10/h1-8,19-20H
• InChIKey: YFWMKHJNNZCGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1,1,2,2-tetrafluoro-2-(4-hydroxyphenyl)ethyl]phenol
• IUPAC Traditional name: 4-[1,1,2,2-tetrafluoro-2-(4-hydroxyphenyl)ethyl]phenol
• Synonyms: 1,2-Bis(4-hydroxyphenyl)-1,1,2,2-tetrafluoroethane 99%

Database IDs

• MDL Number: MFCD03412179
• PubChem SID: 162081360
• PubChem CID: 11369659

CALCULATED PROPERTIES

• Acid pKa: 9.120487
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4145226
• LogD (pH = 7.4): 4.4064474
• Log P: 4.414626
• Molar Refractivity: 64.492 cm^3
• Polarizability: 23.886595 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant