isocyanatoethene

• ChemBase ID: 134553
• Molecular Formular: C3H3NO
• Molecular Mass: 69.06202
• Monoisotopic Mass: 69.02146372
• SMILES: C=CN=C=O
• Canonical SMILES: C=CN=C=O
• InChI: InChI=1S/C3H3NO/c1-2-4-3-5/h2H,1H2
• InChIKey: WARQUFORVQESFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isocyanatoethene
• IUPAC Traditional name: isocyanatoethene
• Synonyms: Vinyl isocyanate; 异氰酸乙烯酯

Database IDs

• CAS Number: 3555-94-0
• EC Number: 222-616-0
• MDL Number: MFCD03701509
• PubChem SID: 162228829; 24877829
• PubChem CID: 77094

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.46205488
• LogD (pH = 7.4): 0.46205488
• Log P: 0.46205488
• Molar Refractivity: 17.0304 cm^3
• Polarizability: 6.53484 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 39-40 °C(lit.)
• Flash Point: 39.2 °F; 4 °C
• Density: 0.938 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4190(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 3383
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 11-20/21-25-37/38-41-42/43
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H312-H315-H317-H318-H332-H334-H335
• GHS Precautionary statements: P210-P261-P280-P301 + P310-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3383 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: H2C=CHNCO

DETAILS

Sigma Aldrich - 531618

Packaging
1, 5 g in glass bottle