N-(3-acetylphenyl)-4-chlorobenzamide

• ChemBase ID: 27444
• Molecular Formular: C15H12ClNO2
• Molecular Mass: 273.71428
• Monoisotopic Mass: 273.05565631
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C15H12ClNO2/c1-10(18)12-3-2-4-14(9-12)17-15(19)11-5-7-13(16)8-6-11/h2-9H,1H3,(H,17,19)
• InChIKey: CVLAIHFFZMMZAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-4-chlorobenzamide
• IUPAC Traditional name: N-(3-acetylphenyl)-4-chlorobenzamide
• Synonyms: N-(3-Acetylphenyl)-4-chlorobenzamide

Database IDs

• MDL Number: MFCD00791228
• PubChem SID: 160990751
• PubChem CID: 673728

CALCULATED PROPERTIES

• Acid pKa: 10.916102
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2268212
• LogD (pH = 7.4): 3.2266972
• Log P: 3.2268229
• Molar Refractivity: 76.7991 cm^3
• Polarizability: 28.540337 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false