(3,5-difluoro-4-methoxyphenyl)methanol

• ChemBase ID: 98723
• Molecular Formular: C8H8F2O2
• Molecular Mass: 174.1447264
• Monoisotopic Mass: 174.04923594
• SMILES: OCc1cc(c(c(c1)F)OC)F
• Canonical SMILES: COc1c(F)cc(cc1F)CO
• InChI: InChI=1S/C8H8F2O2/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-3,11H,4H2,1H3
• InChIKey: VWDDWYZOCQFZHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-difluoro-4-methoxyphenyl)methanol
• IUPAC Traditional name: (3,5-difluoro-4-methoxyphenyl)methanol
• Synonyms: 2,6-Difluoro-4-(hydroxymethyl)anisole; 3,5-Difluoro-4-methoxybenzyl alcohol

Database IDs

• CAS Number: 706786-41-6
• PubChem SID: 162085103
• PubChem CID: 17750663

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3336287
• LogD (pH = 7.4): 1.3336287
• Log P: 1.3336287
• Molar Refractivity: 39.7699 cm^3
• Polarizability: 14.812044 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.707127

PROPERTIES

Safety Information

• Storage Warning: Irritant