[2,4,6-trifluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 93616
• Molecular Formular: C9H6F6O2
• Molecular Mass: 260.1331592
• Monoisotopic Mass: 260.02719875
• SMILES: Fc1c(c(c(c(c1CO)F)C(F)(F)F)F)CO
• Canonical SMILES: OCc1c(F)c(CO)c(c(c1F)C(F)(F)F)F
• InChI: InChI=1S/C9H6F6O2/c10-6-3(1-16)7(11)5(9(13,14)15)8(12)4(6)2-17/h16-17H,1-2H2
• InChIKey: MGKRETZCBQZCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,4,6-trifluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [2,4,6-trifluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methanol
• Synonyms: 2,4,6-Trifluoro-3,5-bis(hydroxymethyl)benzotrifluoride

Database IDs

• MDL Number: MFCD03424483
• PubChem SID: 162080301
• PubChem CID: 2782626

CALCULATED PROPERTIES

• Acid pKa: 13.513259
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7445005
• LogD (pH = 7.4): 1.7445003
• Log P: 1.7445005
• Molar Refractivity: 46.3127 cm^3
• Polarizability: 16.358301 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant