4-(3-acetylphenyl)benzoic acid

• ChemBase ID: 91544
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: O=C(c1cccc(c1)c1ccc(cc1)C(=O)O)C
• Canonical SMILES: OC(=O)c1ccc(cc1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C15H12O3/c1-10(16)13-3-2-4-14(9-13)11-5-7-12(8-6-11)15(17)18/h2-9H,1H3,(H,17,18)
• InChIKey: NNPZXRZBAVBTGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-acetylphenyl)benzoic acid
• IUPAC Traditional name: 4-(3-acetylphenyl)benzoic acid
• Synonyms: 3'-Acetyl[1,1'-biphenyl]-4-carboxylic acid

Database IDs

• MDL Number: MFCD03839959
• PubChem SID: 162078243
• PubChem CID: 2756267

CALCULATED PROPERTIES

• Acid pKa: 4.067989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3913754
• LogD (pH = 7.4): -0.28308332
• Log P: 2.8357017
• Molar Refractivity: 68.8532 cm^3
• Polarizability: 27.343021 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant