4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol

• ChemBase ID: 93823
• Molecular Formular: C9H6F6O2
• Molecular Mass: 260.1331592
• Monoisotopic Mass: 260.02719875
• SMILES: Oc1ccc(cc1)C(C(F)(F)F)(O)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)O
• InChI: InChI=1S/C9H6F6O2/c10-8(11,12)7(17,9(13,14)15)5-1-3-6(16)4-2-5/h1-4,16-17H
• InChIKey: XBQISEWBYMWLET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol
• IUPAC Traditional name: 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol
• Synonyms: 1,1,1,3,3,3-Hexafluoro-2-(4-hydroxyphenyl)propan-2-ol; alpha,alpha-Bis(trifluoromethyl)-4-hydroxybenzyl alcohol; 4-(1,1,1,3,3,3-Hexafluoro-2-hydroxyprop-2-yl)phenol

Database IDs

• CAS Number: 836-79-3
• MDL Number: MFCD01050148
• PubChem SID: 162080488
• PubChem CID: 578594

CALCULATED PROPERTIES

• Acid pKa: 7.4307384
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7909997
• LogD (pH = 7.4): 2.5088763
• Log P: 2.796059
• Molar Refractivity: 45.3148 cm^3
• Polarizability: 16.451412 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant