4-(3-carboxyphenyl)-2-fluorobenzoic acid

• ChemBase ID: 292219
• Molecular Formular: C14H9FO4
• Molecular Mass: 260.2172632
• Monoisotopic Mass: 260.04848699
• SMILES: O=C(c1ccc(c2cccc(C(=O)O)c2)cc1F)O
• Canonical SMILES: OC(=O)c1cccc(c1)c1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C14H9FO4/c15-12-7-9(4-5-11(12)14(18)19)8-2-1-3-10(6-8)13(16)17/h1-7H,(H,16,17)(H,18,19)
• InChIKey: LCIZJJBPQCFJEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-carboxyphenyl)-2-fluorobenzoic acid
• IUPAC Traditional name: 4-(3-carboxyphenyl)-2-fluorobenzoic acid
• Synonyms: 3'-Fluoro-[1,1'-biphenyl]-3,4'-dicarboxylic acid

Database IDs

• CAS Number: 1261915-32-5
• MDL Number: MFCD18312663
• PubChem SID: 180677750
• PubChem CID: 53218389

CALCULATED PROPERTIES

• Acid pKa: 3.2289495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6062502
• LogD (pH = 7.4): -3.5057094
• Log P: 3.0783389
• Molar Refractivity: 65.923 cm^3
• Polarizability: 25.609303 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%