5-fluoro-2,4-dimethoxyphenol

• ChemBase ID: 180210
• Molecular Formular: C8H9FO3
• Molecular Mass: 172.1536632
• Monoisotopic Mass: 172.05357237
• SMILES: c1c(c(cc(c1O)OC)OC)F
• Canonical SMILES: COc1cc(OC)c(cc1O)F
• InChI: InChI=1S/C8H9FO3/c1-11-7-4-8(12-2)6(10)3-5(7)9/h3-4,10H,1-2H3
• InChIKey: KVLMBOOUQUXJML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2,4-dimethoxyphenol
• IUPAC Traditional name: 5-fluoro-2,4-dimethoxyphenol
• Synonyms: 5-fluoro-2,4-dimethoxyphenol

Database IDs

• CAS Number: 1065076-49-4
• PubChem SID: 164236120
• PubChem CID: 56972242

CALCULATED PROPERTIES

• Acid pKa: 9.450497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4969915
• LogD (pH = 7.4): 1.4932169
• Log P: 1.4970399
• Molar Refractivity: 41.1817 cm^3
• Polarizability: 15.735075 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true