N-(2,2-dichloroethenyl)acetamide

• ChemBase ID: 265225
• Molecular Formular: C4H5Cl2NO
• Molecular Mass: 153.9946
• Monoisotopic Mass: 152.97481915
• SMILES: C(=CNC(=O)C)(Cl)Cl
• Canonical SMILES: CC(=O)NC=C(Cl)Cl
• InChI: InChI=1S/C4H5Cl2NO/c1-3(8)7-2-4(5)6/h2H,1H3,(H,7,8)
• InChIKey: DMLVNIAMNAGQAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dichloroethenyl)acetamide
• IUPAC Traditional name: N-(2,2-dichloroethenyl)acetamide
• Synonyms: N-(2,2-dichloroethenyl)acetamide

Database IDs

• MDL Number: MFCD00222209
• PubChem SID: 164321135
• PubChem CID: 1529004

CALCULATED PROPERTIES

• Acid pKa: 13.570621
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.45239052
• LogD (pH = 7.4): 0.45239025
• Log P: 0.45239052
• Molar Refractivity: 43.4544 cm^3
• Polarizability: 12.913681 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 0.873

Product Information

• Purity: 95%