isocyanatoethane

• ChemBase ID: 118466
• Molecular Formular: C3H5NO
• Molecular Mass: 71.0779
• Monoisotopic Mass: 71.03711379
• SMILES: C(=NCC)=O
• Canonical SMILES: CCN=C=O
• InChI: InChI=1S/C3H5NO/c1-2-4-3-5/h2H2,1H3
• InChIKey: WUDNUHPRLBTKOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isocyanatoethane
• IUPAC Traditional name: ethane, isocyanato-
• Synonyms: isocyanatoethane; Ethyl isocyanate; 异氰酸乙酯

Database IDs

• CAS Number: 109-90-0
• EC Number: 203-717-9
• MDL Number: MFCD00002042
• Beilstein Number: 773743
• PubChem SID: 24894506; 162098085
• PubChem CID: 8022

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.31418842
• LogD (pH = 7.4): 0.31418842
• Log P: 0.31418842
• Molar Refractivity: 18.0868 cm^3
• Polarizability: 6.785773 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60 °C(lit.)
• Flash Point: -10 °C; 14 °F
• Density: 0.898 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.379; n20/D 1.381(lit.)
• Vapor Pressure: 4.34 psi ( 20 °C)
• Partition Coefficient: -0.139

Safety Information

• RTECS: NQ8825000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2481
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 11-20/21-25-36/37/38-42
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H312 + H332-H315-H319-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 2481 3/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 95+%; 98%
• Grade: purum
• Contains: ~0.2% acetyl chloride as stabilizer
• Linear Formula: C2H5NCO

DETAILS

Sigma Aldrich - E33300

Packaging
5, 25, 500 g in glass bottle

Sigma Aldrich - 04200

Caution
may become turbid on storage