2-(2-fluoro-3,4-dimethoxyphenyl)acetic acid

• ChemBase ID: 289377
• Molecular Formular: C10H11FO4
• Molecular Mass: 214.1903432
• Monoisotopic Mass: 214.06413705
• SMILES: O=C(O)Cc1ccc(OC)c(OC)c1F
• Canonical SMILES: COc1c(OC)ccc(c1F)CC(=O)O
• InChI: InChI=1S/C10H11FO4/c1-14-7-4-3-6(5-8(12)13)9(11)10(7)15-2/h3-4H,5H2,1-2H3,(H,12,13)
• InChIKey: RAXDCPIEIZUGRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoro-3,4-dimethoxyphenyl)acetic acid
• IUPAC Traditional name: (2-fluoro-3,4-dimethoxyphenyl)acetic acid
• Synonyms: 2-(2-Fluoro-3,4-dimethoxyphenyl)acetic acid

Database IDs

• CAS Number: 78495-65-5
• MDL Number: MFCD08146650
• PubChem SID: 180674908
• PubChem CID: 598267

CALCULATED PROPERTIES

• Acid pKa: 3.5389194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5158745
• LogD (pH = 7.4): -1.9250396
• Log P: 1.4383535
• Molar Refractivity: 50.5084 cm^3
• Polarizability: 19.369839 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%