ethyl 2-isocyanatopropanoate

• ChemBase ID: 35924
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: C(=NC(C(=O)OCC)C)=O
• Canonical SMILES: CC(C(=O)OCC)N=C=O
• InChI: InChI=1S/C6H9NO3/c1-3-10-6(9)5(2)7-4-8/h5H,3H2,1-2H3
• InChIKey: PFIQRPNWLUAMOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-isocyanatopropanoate
• IUPAC Traditional name: ethyl 2-isocyanatopropanoate
• Synonyms: Ethyl N-(oxomethylene)alaninate

Database IDs

• CAS Number: 13794-28-0
• MDL Number: MFCD00078449
• PubChem SID: 160999231
• PubChem CID: 550681

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.50683004
• LogD (pH = 7.4): 0.50683004
• Log P: 0.50683004
• Molar Refractivity: 33.4344 cm^3
• Polarizability: 13.150592 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false