N-(2-chloroacetyl)acetamide

• ChemBase ID: 231807
• Molecular Formular: C4H6ClNO2
• Molecular Mass: 135.54894
• Monoisotopic Mass: 135.00870612
• SMILES: N(C(=O)CCl)C(=O)C
• Canonical SMILES: CC(=O)NC(=O)CCl
• InChI: InChI=1S/C4H6ClNO2/c1-3(7)6-4(8)2-5/h2H2,1H3,(H,6,7,8)
• InChIKey: AYETZOVOIOQESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroacetyl)acetamide
• IUPAC Traditional name: acetamide, N-acetyl-2-chloro-
• Synonyms: N-Acetyl-2-chloro-acetamide

Database IDs

• CAS Number: 17368-73-9
• MDL Number: MFCD03982046
• PubChem SID: 164287717
• PubChem CID: 2366697

CALCULATED PROPERTIES

• Acid pKa: 10.581577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.50433975
• LogD (pH = 7.4): -0.50461876
• Log P: -0.50433624
• Molar Refractivity: 28.785 cm^3
• Polarizability: 11.380145 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): -0.675

Product Information

• Purity: 95%