N-(2-acetylphenyl)-2-chloropropanamide

• ChemBase ID: 251740
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: N(C(=O)C(Cl)C)c1c(C(=O)C)cccc1
• Canonical SMILES: O=C(C(Cl)C)Nc1ccccc1C(=O)C
• InChI: InChI=1S/C11H12ClNO2/c1-7(12)11(15)13-10-6-4-3-5-9(10)8(2)14/h3-7H,1-2H3,(H,13,15)
• InChIKey: BUZYMCIZGRSBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-acetylphenyl)-2-chloropropanamide
• IUPAC Traditional name: N-(2-acetylphenyl)-2-chloropropanamide
• Synonyms: N-(2-acetylphenyl)-2-chloropropanamide

Database IDs

• MDL Number: MFCD08444173
• PubChem SID: 164307650
• PubChem CID: 14979140

CALCULATED PROPERTIES

• Acid pKa: 12.18232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5247116
• LogD (pH = 7.4): 2.524705
• Log P: 2.5247118
• Molar Refractivity: 60.5709 cm^3
• Polarizability: 22.633615 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.641

Product Information

• Purity: 95%