3-chloro-N-methylpropanamide

• ChemBase ID: 60203
• Molecular Formular: C4H8ClNO
• Molecular Mass: 121.56542
• Monoisotopic Mass: 121.02944156
• SMILES: C(=O)(CCCl)NC
• Canonical SMILES: CNC(=O)CCCl
• InChI: InChI=1S/C4H8ClNO/c1-6-4(7)2-3-5/h2-3H2,1H3,(H,6,7)
• InChIKey: UZWXYEHTFDWCIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-methylpropanamide
• IUPAC Traditional name: 3-chloro-N-methylpropanamide
• Synonyms: 3-Chloro-N-methylpropanamide

Database IDs

• CAS Number: 41789-28-0
• MDL Number: MFCD02973598
• PubChem SID: 162025944
• PubChem CID: 249378

CALCULATED PROPERTIES

• Acid pKa: 14.073537
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.032255728
• LogD (pH = 7.4): -0.0322558
• Log P: -0.032255717
• Molar Refractivity: 28.8152 cm^3
• Polarizability: 11.203523 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): -0.486

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%