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

• ChemBase ID: 244567
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: C(=O)(NCCc1ccc(C(=O)CCl)cc1)C
• Canonical SMILES: ClCC(=O)c1ccc(cc1)CCNC(=O)C
• InChI: InChI=1S/C12H14ClNO2/c1-9(15)14-7-6-10-2-4-11(5-3-10)12(16)8-13/h2-5H,6-8H2,1H3,(H,14,15)
• InChIKey: NJBTUZLVPGGQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06380393
• PubChem SID: 164300477
• PubChem CID: 2468242

CALCULATED PROPERTIES

• Acid pKa: 14.759735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3015132
• LogD (pH = 7.4): 1.3015133
• Log P: 1.3015134
• Molar Refractivity: 63.8862 cm^3
• Polarizability: 24.473436 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 0.571

Product Information

• Purity: 95%