ethyl 3-isocyanatopropanoate

• ChemBase ID: 90194
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: O=C=NCCC(=O)OCC
• 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-isocyanatopropionate; 3-Isocyanatopropionic acid ethyl ester; Ethyl 3-isocyanatopropanoate; ETHYL 3-ISOCYANATOPROPIONATE; 3-异氰酰丙酸乙酯

Database IDs

• CAS Number: 5100-34-5
• MDL Number: MFCD00078461
• Beilstein Number: 1705618
• PubChem SID: 24871592; 162077032
• 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: 68 °C/3 mmHg(lit.); 74-75°C/4mm; 74-75°C/4mm
• Flash Point: 199.4 °F; 92°C; 92°C(197°F); 93 °C
• Density: 1.087; 1.087 g/mL at 25 °C(lit.)
• Refractive Index: 1.4290; n20/D 1.429(lit.)

Safety Information

• Storage Warning: Harmful/Irritant; Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 20/22-36/37/38-42
• Safety Statements: 23-26-36; 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H315-H319-H335-H334-H227
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2206 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: OCNCH2CH2CO2C2H5

DETAILS

Sigma Aldrich - 479012

Packaging
2, 10 g in glass bottle