(2-fluoro-3-methoxyphenyl)methanol

• ChemBase ID: 99910
• Molecular Formular: C8H9FO2
• Molecular Mass: 156.1542632
• Monoisotopic Mass: 156.05865775
• SMILES: OCc1c(c(ccc1)OC)F
• Canonical SMILES: OCc1cccc(c1F)OC
• InChI: InChI=1S/C8H9FO2/c1-11-7-4-2-3-6(5-10)8(7)9/h2-4,10H,5H2,1H3
• InChIKey: CXVBJFZOPGMFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-3-methoxyphenyl)methanol
• IUPAC Traditional name: (2-fluoro-3-methoxyphenyl)methanol
• Synonyms: 2-Fluoro-3-(hydroxymethyl)anisole; 2-Fluoro-3-methoxybenzyl alcohol

Database IDs

• CAS Number: 178974-59-9
• MDL Number: MFCD09743596
• PubChem SID: 162086157
• PubChem CID: 593589

CALCULATED PROPERTIES

• Acid pKa: 14.491348
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1909267
• LogD (pH = 7.4): 1.1909267
• Log P: 1.1909267
• Molar Refractivity: 39.5535 cm^3
• Polarizability: 15.006287 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-59°C
• Boiling Point: 126-129°C/5mm

Safety Information

• Storage Warning: Irritant