N-[4-(2-chloroacetyl)phenyl]propanamide

• ChemBase ID: 231508
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: C(=O)(Nc1ccc(C(=O)CCl)cc1)CC
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)C(=O)CCl
• InChI: InChI=1S/C11H12ClNO2/c1-2-11(15)13-9-5-3-8(4-6-9)10(14)7-12/h3-6H,2,7H2,1H3,(H,13,15)
• InChIKey: HZHWAGTXPKRYLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-chloroacetyl)phenyl]propanamide
• IUPAC Traditional name: N-[4-(2-chloroacetyl)phenyl]propanamide
• Synonyms: N-[4-(2-Chloro-acetyl)-phenyl]-propionamide

Database IDs

• MDL Number: MFCD03982632
• PubChem SID: 164287418
• PubChem CID: 3429836

CALCULATED PROPERTIES

• Acid pKa: 13.614429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0064833
• LogD (pH = 7.4): 2.006483
• Log P: 2.0064833
• Molar Refractivity: 60.7039 cm^3
• Polarizability: 22.629751 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.711

Product Information

• Purity: 95%