4-(4-acetylphenyl)benzoic acid

• ChemBase ID: 91546
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: O=C(c1ccc(cc1)c1ccc(cc1)C(=O)C)O
• Canonical SMILES: CC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H12O3/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(9-7-13)15(17)18/h2-9H,1H3,(H,17,18)
• InChIKey: PDBQNVDCQVGALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-acetylphenyl)benzoic acid
• IUPAC Traditional name: 4-(4-acetylphenyl)benzoic acid
• Synonyms: 4-(4-Acetylphenyl)benzoic acid; 4'-(4-Carboxyphenyl)acetophenone; 4'-Acetyl-4-carboxybiphenyl; 4'-Acetyl-[1,1'-biphenyl]-4-carboxylic acid

Database IDs

• CAS Number: 114691-92-8
• MDL Number: MFCD00230828
• PubChem SID: 162078245
• PubChem CID: 4199915

CALCULATED PROPERTIES

• Acid pKa: 4.063246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3868386
• LogD (pH = 7.4): -0.28597647
• Log P: 2.8357017
• Molar Refractivity: 68.8532 cm^3
• Polarizability: 27.343758 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281-284°C

Safety Information

• Storage Warning: Irritant