ethyl N-methoxycarbamate

• ChemBase ID: 41339
• Molecular Formular: C4H9NO3
• Molecular Mass: 119.11916
• Monoisotopic Mass: 119.05824315
• SMILES: C(=O)(NOC)OCC
• Canonical SMILES: CONC(=O)OCC
• InChI: InChI=1S/C4H9NO3/c1-3-8-4(6)5-7-2/h3H2,1-2H3,(H,5,6)
• InChIKey: YBURKGRQNJPCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-methoxycarbamate
• IUPAC Traditional name: ethyl N-methoxycarbamate
• Synonyms: Ethyl N-methoxycarbamate

Database IDs

• CAS Number: 3871-28-1
• MDL Number: MFCD00624200
• PubChem SID: 162046102
• PubChem CID: 533694

CALCULATED PROPERTIES

• Acid pKa: 8.433875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.32014194
• LogD (pH = 7.4): 0.28672674
• Log P: 0.32058975
• Molar Refractivity: 27.085 cm^3
• Polarizability: 10.810944 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50 °C @ 0.5mm Hg; 50°C/0.5mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%