4-(3-carboxy-5-fluorophenyl)-2-chlorobenzoic acid

• ChemBase ID: 292217
• Molecular Formular: C14H8ClFO4
• Molecular Mass: 294.6623232
• Monoisotopic Mass: 294.00951464
• SMILES: O=C(c1ccc(c2cc(F)cc(C(=O)O)c2)cc1Cl)O
• Canonical SMILES: Fc1cc(cc(c1)c1ccc(c(c1)Cl)C(=O)O)C(=O)O
• InChI: InChI=1S/C14H8ClFO4/c15-12-6-7(1-2-11(12)14(19)20)8-3-9(13(17)18)5-10(16)4-8/h1-6H,(H,17,18)(H,19,20)
• InChIKey: ZFXHNLDPBUCFRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-carboxy-5-fluorophenyl)-2-chlorobenzoic acid
• IUPAC Traditional name: 4-(3-carboxy-5-fluorophenyl)-2-chlorobenzoic acid
• Synonyms: 3'-Chloro-5-fluoro-[1,1'-biphenyl]-3,4'-dicarboxylic acid

Database IDs

• CAS Number: 1261906-07-3
• MDL Number: MFCD18321481
• PubChem SID: 180677748
• PubChem CID: 53227353

CALCULATED PROPERTIES

• Acid pKa: 2.963053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.54566205
• LogD (pH = 7.4): -3.0978057
• Log P: 3.6823835
• Molar Refractivity: 70.7278 cm^3
• Polarizability: 27.554863 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%