[2,3-difluoro-4-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 96859
• Molecular Formular: C8H5F5O
• Molecular Mass: 212.116716
• Monoisotopic Mass: 212.02605588
• SMILES: Fc1c(ccc(c1F)C(F)(F)F)CO
• Canonical SMILES: OCc1ccc(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C8H5F5O/c9-6-4(3-14)1-2-5(7(6)10)8(11,12)13/h1-2,14H,3H2
• InChIKey: YDHLVDCBIBCSPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,3-difluoro-4-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [2,3-difluoro-4-(trifluoromethyl)phenyl]methanol
• Synonyms: [2,3-Difluoro-4-(trifluoromethyl)phenyl]methanol; 2,3-Difluoro-4-(hydroxymethyl)benzotrifluoride; 2,3-Difluoro-4-(trifluoromethyl)benzyl alcohol 98%

Database IDs

• MDL Number: MFCD00236260
• PubChem SID: 162083503
• PubChem CID: 2737079

CALCULATED PROPERTIES

• Acid pKa: 14.342838
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3691485
• LogD (pH = 7.4): 2.3691483
• Log P: 2.3691485
• Molar Refractivity: 39.2804 cm^3
• Polarizability: 13.87123 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant