N-{1-[4-(2-chloroacetyl)phenyl]ethyl}acetamide

• ChemBase ID: 250812
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: N(C(=O)C)C(c1ccc(C(=O)CCl)cc1)C
• Canonical SMILES: ClCC(=O)c1ccc(cc1)C(NC(=O)C)C
• InChI: InChI=1S/C12H14ClNO2/c1-8(14-9(2)15)10-3-5-11(6-4-10)12(16)7-13/h3-6,8H,7H2,1-2H3,(H,14,15)
• InChIKey: LMIVOOIKJMVTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(2-chloroacetyl)phenyl]ethyl}acetamide
• IUPAC Traditional name: N-{1-[4-(2-chloroacetyl)phenyl]ethyl}acetamide
• Synonyms: N-{1-[4-(2-chloroacetyl)phenyl]ethyl}acetamide

Database IDs

• MDL Number: MFCD07687989
• PubChem SID: 164306722
• PubChem CID: 16226813

CALCULATED PROPERTIES

• Acid pKa: 14.528557
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.429427
• LogD (pH = 7.4): 1.4294271
• Log P: 1.4294273
• Molar Refractivity: 63.55 cm^3
• Polarizability: 24.471045 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.811

Product Information

• Purity: 95%