isocyanatomethane

• ChemBase ID: 35923
• Molecular Formular: C2H3NO
• Molecular Mass: 57.05132
• Monoisotopic Mass: 57.02146372
• SMILES: C(=NC)=O
• Canonical SMILES: CN=C=O
• InChI: InChI=1S/C2H3NO/c1-3-2-4/h1H3
• InChIKey: HAMGRBXTJNITHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isocyanatomethane
• IUPAC Traditional name: methyl isocyanate
• Synonyms: (Methylimino)(oxo)methane; isocyanatomethane; methyl carbylamine; Methyl isocyanate

Database IDs

• CAS Number: 624-83-9
• MDL Number: MFCD00002038
• PubChem SID: 160999230
• PubChem CID: 12228
• CHEBI ID: 59059
• Chemspider ID: 11727
• Wikipedia Title: Methyl_isocyanate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.04261953
• LogD (pH = 7.4): -0.04261953
• Log P: -0.04261953
• Molar Refractivity: 13.3382 cm^3
• Polarizability: 4.9727263 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: very soluble in water
• Melting Point: -45°C
• Boiling Point: 39.5°C
• Flash Point: -7°C
• Auto Ignition Point: 534°C
• Density: 0.9230 g/cm^3 at 27°C
• Vapor Pressure: 57.7 kPa
• Std enthalpy of formation: -92.0 kJ·mol^-1

Safety Information

• Storage Warning: TOXIC BY INHALATION, LACHRYMATOR, FLAMMABLE
• TSCA Listed: false
• NFPA704:
  

  3

  4

  2

  W
• Explode Limits: 5.3–26%