ethyl 2-isocyanatoacetate

• ChemBase ID: 27633
• Molecular Formular: C5H7NO3
• Molecular Mass: 129.11398
• Monoisotopic Mass: 129.04259309
• SMILES: C(=NCC(=O)OCC)=O
• 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: Ethyl isocyanatoacetate; Ethyl isocyanatoacetate; ethyl 2-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
• PubChem SID: 24854337; 160990940
• PubChem CID: 76283

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

• Melting Point: 60 - 61°C
• Boiling Point: 66-68°C; 67°C; 67-68 °C/11 mmHg(lit.)
• Flash Point: 161.6 °F; 72 °C; 72°C
• Density: 1.151; 1.151 g/ml; 1.151 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.422(lit.); n20/D 1.423
• Hydrophobicity(logP): -1.381

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Stench/Lachrymatory/Light Sensitive/Moisture Sensitive/Keep Cold/Store under Argon
• RTECS: AI4450000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-42; R:36/37/38
• Safety Statements: 23-26-36; S:20-25-26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H319-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥90% (GC); 95%
• Grade: technical
• Impurities: <5% N-(chloroformyl)glycine ethyl ester
• Linear Formula: OCNCH2COOCH2CH3

DETAILS

MP Biomedicals - 05215092

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 238627

Packaging
5, 10, 50 g in glass bottle

Sigma Aldrich - 58808

General description
may contain up to 5% N-(chloroformyl)glycine ethyl ester