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

• ChemBase ID: 245347
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: C(=O)(NCc1ccc(C(=O)CCl)cc1)C
• Canonical SMILES: ClCC(=O)c1ccc(cc1)CNC(=O)C
• InChI: InChI=1S/C11H12ClNO2/c1-8(14)13-7-9-2-4-10(5-3-9)11(15)6-12/h2-5H,6-7H2,1H3,(H,13,14)
• InChIKey: RDOCZJFXANZQGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24095-56-5
• MDL Number: MFCD06655287
• PubChem SID: 164301257
• PubChem CID: 2526840

CALCULATED PROPERTIES

• Acid pKa: 14.52149
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0128521
• LogD (pH = 7.4): 1.0128522
• Log P: 1.0128522
• Molar Refractivity: 59.1312 cm^3
• Polarizability: 22.63796 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.502

Product Information

• Purity: 95%