ethyl 2-isocyanatoacetate

• ChemBase ID: 302198
• Molecular Formular: C5H7NO3
• Molecular Mass: 129.11398
• Monoisotopic Mass: 129.04259309
• SMILES: O(C(=O)CN=C=O)CC
• Canonical SMILES: CCOC(=O)CN=C=O
• InChI: InChI=1S/C5H7NO3/c1-2-9-5(8)3-6-4-7/h2-3H2,1H3
• InChIKey: DUVOZUPPHBRJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-isocyanatoacetate
• IUPAC Traditional name: ethyl 2-isocyanatoacetate
• Synonyms: Isocyanatoacetic acid ethyl ester; Ethyl isocyanatoacetate; ETHYL ISOCYANATOACETATE; 异氰酰乙酸乙酯

Database IDs

• CAS Number: 2949-22-6
• EC Number: 220-967-4
• MDL Number: MFCD00002040
• Beilstein Number: 970503

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.06193421
• LogD (pH = 7.4): -0.06193421
• Log P: -0.06193421
• Molar Refractivity: 28.9405 cm^3
• Polarizability: 11.340778 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66-68°C/11mm
• Flash Point: 72°C(161°F)
• Density: 1.151
• Refractive Index: 1.4240

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: AI4450000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38-42
• Safety Statements: 23-26-36/37-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Hazard statements: H334-H315-H319-H302-H335-H227
• GHS Precautionary statements: P210-P285-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%