3-fluoro-4-methoxyphenol

• ChemBase ID: 98948
• Molecular Formular: C7H7FO2
• Molecular Mass: 142.1276832
• Monoisotopic Mass: 142.04300768
• SMILES: Oc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)O
• InChI: InChI=1S/C7H7FO2/c1-10-7-3-2-5(9)4-6(7)8/h2-4,9H,1H3
• InChIKey: ORECFXMTZQZHSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methoxyphenol
• IUPAC Traditional name: 3-fluoro-4-methoxyphenol
• Synonyms: 2-Fluoro-4-hydroxyanisole; 3-Fluoro-4-methoxyphenol

Database IDs

• CAS Number: 452-11-9
• MDL Number: MFCD09263471
• PubChem SID: 162085271
• PubChem CID: 14661613

CALCULATED PROPERTIES

• Acid pKa: 9.046656
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6545886
• LogD (pH = 7.4): 1.6450804
• Log P: 1.6547111
• Molar Refractivity: 34.7185 cm^3
• Polarizability: 13.174829 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-41.5°C
• Hydrophobicity(logP): 1.739

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 95+%; 98%