N-{[4-(2-chloroacetyl)phenyl]methyl}-N-methylacetamide

• ChemBase ID: 245346
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: C(=O)(N(Cc1ccc(C(=O)CCl)cc1)C)C
• Canonical SMILES: ClCC(=O)c1ccc(cc1)CN(C(=O)C)C
• InChI: InChI=1S/C12H14ClNO2/c1-9(15)14(2)8-10-3-5-11(6-4-10)12(16)7-13/h3-6H,7-8H2,1-2H3
• InChIKey: KASXQVKGTIOCGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-chloroacetyl)phenyl]methyl}-N-methylacetamide
• IUPAC Traditional name: N-{[4-(2-chloroacetyl)phenyl]methyl}-N-methylacetamide
• Synonyms: N-[4-(chloroacetyl)benzyl]-N-methylacetamide

Database IDs

• MDL Number: MFCD06655286
• PubChem SID: 164301256
• PubChem CID: 2531772

CALCULATED PROPERTIES

• Acid pKa: 15.357025
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2365282
• LogD (pH = 7.4): 1.2365283
• Log P: 1.2365283
• Molar Refractivity: 64.0279 cm^3
• Polarizability: 24.471437 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 0.518

Product Information

• Purity: 95%