3-fluoro-5-methoxyphenol

• ChemBase ID: 70330
• Molecular Formular: C7H7FO2
• Molecular Mass: 142.1276832
• Monoisotopic Mass: 142.04300768
• SMILES: c1(cc(cc(c1)OC)F)O
• Canonical SMILES: COc1cc(O)cc(c1)F
• InChI: InChI=1S/C7H7FO2/c1-10-7-3-5(8)2-6(9)4-7/h2-4,9H,1H3
• InChIKey: CHSGINYGAPVVLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-methoxyphenol
• IUPAC Traditional name: 3-fluoro-5-methoxyphenol
• Synonyms: 3-Fluoro-5-methoxyphenol; 3-Fluoro-5-Methoxy-phenol

Database IDs

• CAS Number: 850793-25-8
• MDL Number: MFCD11848782
• PubChem SID: 162036051
• PubChem CID: 52180821

CALCULATED PROPERTIES

• Acid pKa: 8.534885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6543133
• LogD (pH = 7.4): 1.624205
• Log P: 1.6547111
• Molar Refractivity: 34.7185 cm^3
• Polarizability: 13.17542 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%