3-oxo-N,3-diphenylpropanamide

• ChemBase ID: 146537
• Molecular Formular: C15H13NO2
• Molecular Mass: 239.26922
• Monoisotopic Mass: 239.09462866
• SMILES: c1ccc(cc1)C(=O)CC(=O)Nc1ccccc1
• Canonical SMILES: O=C(CC(=O)c1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C15H13NO2/c17-14(12-7-3-1-4-8-12)11-15(18)16-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)
• InChIKey: XRZDIHADHZSFBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N,3-diphenylpropanamide
• IUPAC Traditional name: 3-oxo-N,3-diphenylpropanamide
• Synonyms: 3-Oxo-N,3-diphenylpropanamide; 2-Benzoylacetanilide; 2-苯甲酰乙酰苯胺

Database IDs

• CAS Number: 959-66-0
• EC Number: 213-503-7
• MDL Number: MFCD00003084
• PubChem SID: 24847580; 162240731
• PubChem CID: 70398

CALCULATED PROPERTIES

• Acid pKa: 11.58536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8574233
• LogD (pH = 7.4): 2.8573954
• Log P: 2.8574238
• Molar Refractivity: 71.0822 cm^3
• Polarizability: 26.697712 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-108 °C(lit.)

Safety Information

• RTECS: AB4542950
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: C6H5COCH2CONHC6H5

DETAILS

Sigma Aldrich - 123625

Packaging
5, 25 g in glass bottle