N-[4-(2-chloropropanoyl)phenyl]acetamide

• ChemBase ID: 241279
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: C(=O)(c1ccc(NC(=O)C)cc1)C(Cl)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)C(Cl)C
• InChI: InChI=1S/C11H12ClNO2/c1-7(12)11(15)9-3-5-10(6-4-9)13-8(2)14/h3-7H,1-2H3,(H,13,14)
• InChIKey: FWBXOIYYUSIMST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-chloropropanoyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-(2-chloropropanoyl)phenyl]acetamide
• Synonyms: N-[4-(2-chloropropanoyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD06364488
• PubChem SID: 164297189
• PubChem CID: 322933

CALCULATED PROPERTIES

• Acid pKa: 13.75401
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8747118
• LogD (pH = 7.4): 1.8747115
• Log P: 1.8747118
• Molar Refractivity: 60.5709 cm^3
• Polarizability: 22.63054 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 193°C
• Hydrophobicity(logP): 1.711

Product Information

• Purity: 95%