2-(5-fluoro-2-methoxyphenyl)-2-oxoacetic acid

• ChemBase ID: 271460
• Molecular Formular: C9H7FO4
• Molecular Mass: 198.1478832
• Monoisotopic Mass: 198.03283692
• SMILES: c1(C(=O)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C(=O)O)F
• InChI: InChI=1S/C9H7FO4/c1-14-7-3-2-5(10)4-6(7)8(11)9(12)13/h2-4H,1H3,(H,12,13)
• InChIKey: XVHHDGKPYSLUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-methoxyphenyl)-2-oxoacetic acid
• IUPAC Traditional name: (5-fluoro-2-methoxyphenyl)(oxo)acetic acid
• Synonyms: 2-(5-fluoro-2-methoxyphenyl)-2-oxoacetic acid

Database IDs

• MDL Number: MFCD11179658
• PubChem SID: 164327370
• PubChem CID: 43140414

CALCULATED PROPERTIES

• Acid pKa: 2.1623425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6471006
• LogD (pH = 7.4): -2.045543
• Log P: 1.4755181
• Molar Refractivity: 44.9353 cm^3
• Polarizability: 16.95676 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.897

Product Information

• Purity: 95%