N-methylcarbamoyl chloride

• ChemBase ID: 270671
• Molecular Formular: C2H4ClNO
• Molecular Mass: 93.51226
• Monoisotopic Mass: 92.99814143
• SMILES: C(=O)(NC)Cl
• Canonical SMILES: CNC(=O)Cl
• InChI: InChI=1S/C2H4ClNO/c1-4-2(3)5/h1H3,(H,4,5)
• InChIKey: GRRYSIXDUIAUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylcarbamoyl chloride
• IUPAC Traditional name: N-methylcarbamoyl chloride
• Synonyms: N-methylcarbamoyl chloride

Database IDs

• MDL Number: MFCD08703300
• PubChem SID: 164326581
• PubChem CID: 80931

CALCULATED PROPERTIES

• Acid pKa: 10.933879
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.20011304
• LogD (pH = 7.4): 0.20000194
• Log P: 0.20011446
• Molar Refractivity: 20.0756 cm^3
• Polarizability: 7.626431 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.053

Product Information

• Purity: 95%