2-(3-acetylphenyl)benzoic acid

• ChemBase ID: 800347
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: c1cc(c(cc1)c1cc(ccc1)C(=O)C)C(=O)O
• Canonical SMILES: CC(=O)c1cccc(c1)c1ccccc1C(=O)O
• InChI: InChI=1S/C15H12O3/c1-10(16)11-5-4-6-12(9-11)13-7-2-3-8-14(13)15(17)18/h2-9H,1H3,(H,17,18)
• InChIKey: UTXIAQYSGYZOOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetylphenyl)benzoic acid
• IUPAC Traditional name: 2-(3-acetylphenyl)benzoic acid
• Synonyms: 3'-Acetyl-biphenyl-2-carboxylic acid

Database IDs

• CAS Number: 408367-33-9

CALCULATED PROPERTIES

• Acid pKa: 3.6765285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.014221
• LogD (pH = 7.4): -0.47907603
• Log P: 2.8357017
• Molar Refractivity: 68.8532 cm^3
• Polarizability: 27.347284 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%