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

• ChemBase ID: 250773
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: C(=O)(c1ccc(cc1)CCNC(=O)C)C(Cl)C
• Canonical SMILES: CC(=O)NCCc1ccc(cc1)C(=O)C(Cl)C
• InChI: InChI=1S/C13H16ClNO2/c1-9(14)13(17)12-5-3-11(4-6-12)7-8-15-10(2)16/h3-6,9H,7-8H2,1-2H3,(H,15,16)
• InChIKey: KVZIMDNIVVWTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07687076
• PubChem SID: 164306683
• PubChem CID: 16226808

CALCULATED PROPERTIES

• Acid pKa: 14.908328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8702775
• LogD (pH = 7.4): 1.8702776
• Log P: 1.8702776
• Molar Refractivity: 68.3801 cm^3
• Polarizability: 26.309347 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 1.1

Product Information

• Purity: 95%