2-chloro-N-methylpropanamide

• ChemBase ID: 37718
• Molecular Formular: C4H8ClNO
• Molecular Mass: 121.56542
• Monoisotopic Mass: 121.02944156
• SMILES: C(=O)(NC)C(Cl)C
• Canonical SMILES: CNC(=O)C(Cl)C
• InChI: InChI=1S/C4H8ClNO/c1-3(5)4(7)6-2/h3H,1-2H3,(H,6,7)
• InChIKey: NKUQJMNRULPRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methylpropanamide
• IUPAC Traditional name: 2-chloro-N-methylpropanamide
• Synonyms: 2-Chloro-N-methylpropanamide

Database IDs

• CAS Number: 42275-47-8
• MDL Number: MFCD07345516
• PubChem SID: 161001025
• PubChem CID: 14870193

CALCULATED PROPERTIES

• Acid pKa: 13.039628
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2994958
• LogD (pH = 7.4): 0.29949492
• Log P: 0.2994958
• Molar Refractivity: 28.6097 cm^3
• Polarizability: 11.206884 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 195°C
• Hydrophobicity(logP): 0.064

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%