2-(3-fluoro-5-methoxyphenyl)acetic acid

• ChemBase ID: 95069
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: O=C(Cc1cc(cc(c1)OC)F)O
• Canonical SMILES: COc1cc(CC(=O)O)cc(c1)F
• InChI: InChI=1S/C9H9FO3/c1-13-8-3-6(4-9(11)12)2-7(10)5-8/h2-3,5H,4H2,1H3,(H,11,12)
• InChIKey: VMMVVQRJJWQGKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-5-methoxyphenyl)acetic acid
• IUPAC Traditional name: (3-fluoro-5-methoxyphenyl)acetic acid
• Synonyms: 3-Fluoro-5-methoxyphenylacetic acid

Database IDs

• MDL Number: MFCD08741380
• PubChem SID: 162081720
• PubChem CID: 26985459

CALCULATED PROPERTIES

• Acid pKa: 3.609767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2899104
• LogD (pH = 7.4): -1.7435815
• Log P: 1.5960248
• Molar Refractivity: 44.0452 cm^3
• Polarizability: 16.807995 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true