1-{4-[(4-acetylphenyl)methyl]phenyl}ethan-1-one

• ChemBase ID: 9839
• Molecular Formular: C17H16O2
• Molecular Mass: 252.30774
• Monoisotopic Mass: 252.11502975
• SMILES: C(c1ccc(cc1)C(=O)C)c1ccc(cc1)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(cc1)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C17H16O2/c1-12(18)16-7-3-14(4-8-16)11-15-5-9-17(10-6-15)13(2)19/h3-10H,11H2,1-2H3
• InChIKey: UTELZOWACOGDKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-acetylphenyl)methyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-acetylphenyl)methyl]phenyl}ethanone
• Synonyms: Bis(4-acetylphenyl)methane

Database IDs

• CAS Number: 790-82-9
• MDL Number: MFCD00053708
• PubChem SID: 160973146
• PubChem CID: 238625

CALCULATED PROPERTIES

• Acid pKa: 15.869849
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1803348
• LogD (pH = 7.4): 3.1803348
• Log P: 3.1803348
• Molar Refractivity: 76.6008 cm^3
• Polarizability: 29.170496 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%