3-(3-acetylphenyl)benzaldehyde

• ChemBase ID: 91539
• Molecular Formular: C15H12O2
• Molecular Mass: 224.25458
• Monoisotopic Mass: 224.08372962
• SMILES: O=Cc1cc(ccc1)c1cc(ccc1)C(=O)C
• Canonical SMILES: O=Cc1cccc(c1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C15H12O2/c1-11(17)13-5-3-7-15(9-13)14-6-2-4-12(8-14)10-16/h2-10H,1H3
• InChIKey: YXIMAQLIJSPZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-acetylphenyl)benzaldehyde
• IUPAC Traditional name: 3-(3-acetylphenyl)benzaldehyde
• Synonyms: 3'-Acetyl[1,1'-biphenyl]-3-carboxaldehyde

Database IDs

• MDL Number: MFCD04039042
• PubChem SID: 162078238
• PubChem CID: 2756263

CALCULATED PROPERTIES

• Acid pKa: 16.034477
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.890621
• LogD (pH = 7.4): 2.890621
• Log P: 2.890621
• Molar Refractivity: 68.181 cm^3
• Polarizability: 26.961084 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant