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

• ChemBase ID: 292231
• Molecular Formular: C14H9FO4
• Molecular Mass: 260.2172632
• Monoisotopic Mass: 260.04848699
• SMILES: O=C(c1ccc(c2ccc(C(=O)O)cc2F)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ccc(cc1F)C(=O)O
• InChI: InChI=1S/C14H9FO4/c15-12-7-10(14(18)19)5-6-11(12)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)(H,18,19)
• InChIKey: BUQRZVJBMSYTHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1261943-47-8
• MDL Number: MFCD18320278
• PubChem SID: 180677762
• PubChem CID: 53226186

CALCULATED PROPERTIES

• Acid pKa: 3.5934982
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11173836
• LogD (pH = 7.4): -3.328667
• Log P: 3.0783389
• Molar Refractivity: 65.923 cm^3
• Polarizability: 25.612839 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%