N-(3-acetylphenyl)-2-chloropropanamide

• ChemBase ID: 27013
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C11H12ClNO2/c1-7(12)11(15)13-10-5-3-4-9(6-10)8(2)14/h3-7H,1-2H3,(H,13,15)
• InChIKey: XOZSNAKRDBYVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-2-chloropropanamide
• IUPAC Traditional name: N-(3-acetylphenyl)-2-chloropropanamide
• Synonyms: N-(3-Acetylphenyl)-2-chloropropanamide

Database IDs

• MDL Number: MFCD03147407
• PubChem SID: 160990320
• PubChem CID: 4412514

CALCULATED PROPERTIES

• Acid pKa: 13.080312
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8747118
• LogD (pH = 7.4): 1.8747109
• Log P: 1.8747118
• Molar Refractivity: 60.5709 cm^3
• Polarizability: 22.632084 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