3-(3-acetylphenyl)benzoic acid

• ChemBase ID: 91543
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: O=C(c1cc(ccc1)c1cc(ccc1)C(=O)C)O
• Canonical SMILES: CC(=O)c1cccc(c1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H12O3/c1-10(16)11-4-2-5-12(8-11)13-6-3-7-14(9-13)15(17)18/h2-9H,1H3,(H,17,18)
• InChIKey: NJNGKNDRAKDMQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 728918-66-9
• MDL Number: MFCD03839958
• PubChem SID: 162078242
• PubChem CID: 2756266

CALCULATED PROPERTIES

• Acid pKa: 3.9983165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3246036
• LogD (pH = 7.4): -0.32433316
• Log P: 2.8357017
• Molar Refractivity: 68.8532 cm^3
• Polarizability: 27.342323 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%