N-(2-chloroacetyl)-2-methylpropanamide

• ChemBase ID: 231252
• Molecular Formular: C6H10ClNO2
• Molecular Mass: 163.6021
• Monoisotopic Mass: 163.04000625
• SMILES: C(=O)(NC(=O)CCl)C(C)C
• Canonical SMILES: ClCC(=O)NC(=O)C(C)C
• InChI: InChI=1S/C6H10ClNO2/c1-4(2)6(10)8-5(9)3-7/h4H,3H2,1-2H3,(H,8,9,10)
• InChIKey: CABQJKXFVJZIPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroacetyl)-2-methylpropanamide
• IUPAC Traditional name: N-(2-chloroacetyl)-2-methylpropanamide
• Synonyms: 2-Chloro-N-isobutyryl-acetamide

Database IDs

• MDL Number: MFCD03964680
• PubChem SID: 164287162
• PubChem CID: 2384561

CALCULATED PROPERTIES

• Acid pKa: 10.52006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7391818
• LogD (pH = 7.4): 0.73886037
• Log P: 0.7391859
• Molar Refractivity: 37.9864 cm^3
• Polarizability: 14.99642 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 0.163

Product Information

• Purity: 95%