N-{3-[4-(2-chloroacetyl)phenyl]propyl}acetamide

• ChemBase ID: 249232
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: C(=O)(NCCCc1ccc(C(=O)CCl)cc1)C
• Canonical SMILES: ClCC(=O)c1ccc(cc1)CCCNC(=O)C
• InChI: InChI=1S/C13H16ClNO2/c1-10(16)15-8-2-3-11-4-6-12(7-5-11)13(17)9-14/h4-7H,2-3,8-9H2,1H3,(H,15,16)
• InChIKey: ULBPQSQCAZJFFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-(2-chloroacetyl)phenyl]propyl}acetamide
• IUPAC Traditional name: N-{3-[4-(2-chloroacetyl)phenyl]propyl}acetamide
• Synonyms: N-{3-[4-(2-chloroacetyl)phenyl]propyl}acetamide

Database IDs

• MDL Number: MFCD06655636
• PubChem SID: 164305142
• PubChem CID: 4962207

CALCULATED PROPERTIES

• Acid pKa: 15.000123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7460817
• LogD (pH = 7.4): 1.7460821
• Log P: 1.7460821
• Molar Refractivity: 68.4872 cm^3
• Polarizability: 26.30874 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 0.95

Product Information

• Purity: 95%