4-(4-carboxybenzoyl)benzoic acid

• ChemBase ID: 287076
• Molecular Formular: C15H10O5
• Molecular Mass: 270.2369
• Monoisotopic Mass: 270.05282342
• SMILES: O=C(c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H10O5/c16-13(9-1-5-11(6-2-9)14(17)18)10-3-7-12(8-4-10)15(19)20/h1-8H,(H,17,18)(H,19,20)
• InChIKey: LFEWXDOYPCWFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-carboxybenzoyl)benzoic acid
• IUPAC Traditional name: 4-(4-carboxybenzoyl)benzoic acid
• Synonyms: 4,4'-Carbonyldibenzoic acid

Database IDs

• CAS Number: 964-68-1
• MDL Number: MFCD00016538
• PubChem SID: 180672607
• PubChem CID: 590830

CALCULATED PROPERTIES

• Acid pKa: 3.4555306
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.73984617
• LogD (pH = 7.4): -3.8153243
• Log P: 2.7477646
• Molar Refractivity: 71.1459 cm^3
• Polarizability: 26.665869 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%