2-isocyanatoethyl 2-methylprop-2-enoate

• ChemBase ID: 149760
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: CC(=C)C(=O)OCCN=C=O
• Canonical SMILES: CC(=C)C(=O)OCCN=C=O
• InChI: InChI=1S/C7H9NO3/c1-6(2)7(10)11-4-3-8-5-9/h1,3-4H2,2H3
• InChIKey: RBQRWNWVPQDTJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanatoethyl 2-methylprop-2-enoate
• IUPAC Traditional name: 2-isocyanatoethyl methacrylate
• Synonyms: IEM; 2-(Methacryloyloxy)ethyl isocyanate; 2-Isocyanatoethyl methacrylate; 甲基丙烯酰氧乙基异氰酸酯; 甲基丙烯酸异氰基乙酯

Database IDs

• CAS Number: 30674-80-7
• EC Number: 250-284-7
• MDL Number: MFCD00080536
• PubChem SID: 162243922; 24871328
• PubChem CID: 35409

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0935807
• LogD (pH = 7.4): 1.0935807
• Log P: 1.0935807
• Molar Refractivity: 37.7868 cm^3
• Polarizability: 14.716203 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -45 °C(lit.)
• Boiling Point: 211 °C(lit.)
• Flash Point: 206.6 °F; 97 °C
• Density: 1.098 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.45(lit.)

Safety Information

• RTECS: OZ4950000
• European Hazard Symbols: Toxic (T)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-23-36/37/38-42/43
• Safety Statements: 23-26-36/37-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H319-H330-H334-H335
• GHS Precautionary statements: P260-P280-P284-P305 + P351 + P338-P310
• RID/ADR: UN 2206 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Contains: <0.1% BHT as inhibitor
• Linear Formula: H2C=C(CH3)CO2CH2CH2NCO

DETAILS

Sigma Aldrich - 477060

Application
A latent cross-linker for resins.1
Can be used as a cross-linker for adhesive resins and coatings.
Packaging
5, 50 mL in glass bottle