(2,6-difluoro-3-methylphenyl)methanol

• ChemBase ID: 8963
• Molecular Formular: C8H8F2O
• Molecular Mass: 158.1453264
• Monoisotopic Mass: 158.05432132
• SMILES: c1cc(c(c(c1F)CO)F)C
• Canonical SMILES: OCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C8H8F2O/c1-5-2-3-7(9)6(4-11)8(5)10/h2-3,11H,4H2,1H3
• InChIKey: KJVZYGDNNUGZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-difluoro-3-methylphenyl)methanol
• IUPAC Traditional name: (2,6-difluoro-3-methylphenyl)methanol
• Synonyms: 2,6-Difluoro-3-methylbenzyl alcohol; 2,4-Difluoro-3-(hydroxymethyl)toluene; (2,6-Difluoro-3-methylphenyl)methanol

Database IDs

• MDL Number: MFCD01631335
• PubChem SID: 160972270
• PubChem CID: 588195

CALCULATED PROPERTIES

• Acid pKa: 14.113429
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0047214
• LogD (pH = 7.4): 2.0047212
• Log P: 2.0047214
• Molar Refractivity: 38.3479 cm^3
• Polarizability: 13.986152 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false