ethyl 2-isocyanatopropanoate

• ChemBase ID: 302147
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: CCOC(=O)C(C)N=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: 2-Isocyanatopropionic acid ethyl ester; Ethyl 2-isocyanatopropionate; 2-异氰酰丙酸乙酯

Database IDs

• CAS Number: 13794-28-0
• MDL Number: MFCD00078449
• Beilstein Number: 1237510

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

Physical Property

• Boiling Point: 68°C/3mm
• Flash Point: 92°C(197°F)
• Density: 1.087
• Refractive Index: 1.4170

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X
• UN Number: UN2206
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37/38-42
• Safety Statements: 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H331-H302-H315-H319-H335-H334-H227
• GHS Precautionary statements: P210-P285-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%