N-(2,2-dichloroethenyl)propanamide

• ChemBase ID: 264948
• Molecular Formular: C5H7Cl2NO
• Molecular Mass: 168.02118
• Monoisotopic Mass: 166.99046921
• SMILES: C(=CNC(=O)CC)(Cl)Cl
• Canonical SMILES: CCC(=O)NC=C(Cl)Cl
• InChI: InChI=1S/C5H7Cl2NO/c1-2-5(9)8-3-4(6)7/h3H,2H2,1H3,(H,8,9)
• InChIKey: VIFZXNSINBITNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00222318
• PubChem SID: 164320858
• PubChem CID: 3308969

CALCULATED PROPERTIES

• Acid pKa: 13.538904
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1529263
• LogD (pH = 7.4): 1.1529261
• Log P: 1.1529263
• Molar Refractivity: 48.0813 cm^3
• Polarizability: 14.72141 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 1.402

Product Information

• Purity: 95%