carboximidoyloxidane

• ChemBase ID: 127890
• Molecular Formular: CHNO
• Molecular Mass: 43.02474
• Monoisotopic Mass: 43.00581366
• SMILES: O=C=N
• Canonical SMILES: N=C=O
• InChI: InChI=1S/CHNO/c2-1-3/h2H
• InChIKey: OWIKHYCFFJSOEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: carboximidoyloxidane
• IUPAC Traditional name: isocyanic acid
• Synonyms: Isocyanic acid

Database IDs

• CAS Number: 75-13-8
• PubChem SID: 162222207
• PubChem CID: 6347
• CHEBI ID: 29202
• Chemspider ID: 6107
• Wikipedia Title: Isocyanic_acid

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.26629558
• LogD (pH = 7.4): -0.26629558
• Log P: -0.26629558
• Molar Refractivity: 18.8564 cm^3
• Polarizability: 3.1844046 Å^3
• Polar Surface Area: 40.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dissolves in water; Soluble in benzene, toluene, ether
• Apperance: Colorless liquid or gas (b.p. near room temperature)
• Melting Point: -86 °C
• Boiling Point: 23.5 °C
• Density: 1.14 g/cm^3 (20 °C)

Safety Information

• Main Hazard: Poisonous