N-(4-acetylphenyl)-3-chlorobenzamide

• ChemBase ID: 27495
• Molecular Formular: C15H12ClNO2
• Molecular Mass: 273.71428
• Monoisotopic Mass: 273.05565631
• SMILES: C(=O)(Nc1ccc(C(=O)C)cc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C15H12ClNO2/c1-10(18)11-5-7-14(8-6-11)17-15(19)12-3-2-4-13(16)9-12/h2-9H,1H3,(H,17,19)
• InChIKey: PWZMUBDKDHBBPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00744261
• PubChem SID: 160990802
• PubChem CID: 689739

CALCULATED PROPERTIES

• Acid pKa: 11.296658
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2268221
• LogD (pH = 7.4): 3.2267704
• Log P: 3.2268229
• Molar Refractivity: 76.7991 cm^3
• Polarizability: 28.536951 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