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

• ChemBase ID: 241738
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: C(=O)(Nc1ccc(C(=O)CCl)cc1)CCC
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)C(=O)CCl
• InChI: InChI=1S/C12H14ClNO2/c1-2-3-12(16)14-10-6-4-9(5-7-10)11(15)8-13/h4-7H,2-3,8H2,1H3,(H,14,16)
• InChIKey: DKPLZNHHNPLIRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-chloroacetyl)phenyl]butanamide
• IUPAC Traditional name: N-[4-(2-chloroacetyl)phenyl]butanamide
• Synonyms: N-[4-(2-chloroacetyl)phenyl]butanamide

Database IDs

• MDL Number: MFCD06366760
• PubChem SID: 164297648
• PubChem CID: 2578200

CALCULATED PROPERTIES

• Acid pKa: 13.603018
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.451052
• LogD (pH = 7.4): 2.4510517
• Log P: 2.451052
• Molar Refractivity: 65.3049 cm^3
• Polarizability: 24.463211 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.24

Product Information

• Purity: 95%