N-(4-acetylphenyl)-2-chloropropanamide

• ChemBase ID: 27012
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: C(=O)(Nc1ccc(C(=O)C)cc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C11H12ClNO2/c1-7(12)11(15)13-10-5-3-9(4-6-10)8(2)14/h3-7H,1-2H3,(H,13,15)
• InChIKey: WDVDOXHJSQAQHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-2-chloropropanamide
• IUPAC Traditional name: N-(4-acetylphenyl)-2-chloropropanamide
• Synonyms: N-(4-Acetylphenyl)-2-chloropropanamide

Database IDs

• MDL Number: MFCD00245752
• PubChem SID: 160990319
• PubChem CID: 3141867

CALCULATED PROPERTIES

• Acid pKa: 12.881002
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8747118
• LogD (pH = 7.4): 1.8747104
• Log P: 1.8747118
• Molar Refractivity: 60.5709 cm^3
• Polarizability: 22.63191 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.211

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%