4-(4-acetylphenyl)benzaldehyde

• ChemBase ID: 91542
• Molecular Formular: C15H12O2
• Molecular Mass: 224.25458
• Monoisotopic Mass: 224.08372962
• SMILES: O=Cc1ccc(cc1)c1ccc(cc1)C(=O)C
• Canonical SMILES: O=Cc1ccc(cc1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C15H12O2/c1-11(17)13-6-8-15(9-7-13)14-4-2-12(10-16)3-5-14/h2-10H,1H3
• InChIKey: WSFMNWXMJBFYQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-acetylphenyl)benzaldehyde
• IUPAC Traditional name: 4-(4-acetylphenyl)benzaldehyde
• Synonyms: 4'-Acetyl-[1,1'-biphenyl]-4-carboxaldehyde

Database IDs

• CAS Number: 230747-85-5
• MDL Number: MFCD04039044
• PubChem SID: 162078241
• PubChem CID: 5094891

CALCULATED PROPERTIES

• Acid pKa: 16.078316
• 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: 26.962538 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant