ethyl 3-isocyanatopropanoate

• ChemBase ID: 27632
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: C(=NCCC(=O)OCC)=O
• Canonical SMILES: CCOC(=O)CCN=C=O
• InChI: InChI=1S/C6H9NO3/c1-2-10-6(9)3-4-7-5-8/h2-4H2,1H3
• InChIKey: XBSGYVHOINMTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-isocyanatopropanoate
• IUPAC Traditional name: ethyl 3-isocyanatopropanoate
• Synonyms: Ethyl 3-isocyanatopropanoate; ethyl N-(oxomethylene)-beta-alaninate

Database IDs

• CAS Number: 5100-34-5
• MDL Number: MFCD00078461
• PubChem SID: 160990939
• PubChem CID: 2733373

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.17507853
• LogD (pH = 7.4): 0.17507853
• Log P: 0.17507853
• Molar Refractivity: 33.6399 cm^3
• Polarizability: 13.150592 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74-75°C/4mm
• Density: 1.087

Safety Information

• Storage Warning: MOISTURE SENSITIVE, TOXIC
• TSCA Listed: false

Product Information

• Purity: 96%