isocyanomethane

• ChemBase ID: 3938
• Molecular Formular: C2H3N
• Molecular Mass: 41.05192
• Monoisotopic Mass: 41.0265491
• SMILES: C[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C
• InChI: InChI=1S/C2H3N/c1-3-2/h1H3
• InChIKey: ZRKSVHFXTRFQFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isocyanomethane
• IUPAC Traditional name: methyl isocyanide
• Synonyms: Methyl Isocyanide; methyl isocyanide; isoacetonitrile; methylisonitrile

Database IDs

• CAS Number: 593-75-9
• PubChem SID: 46505791; 160967373
• PubChem CID: 11646
• CHEBI ID: 44177
• Chemspider ID: 11156
• DrugBank ID: DB04337
• Wikipedia Title: Methyl_isocyanide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.35296
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.958409
• LogD (pH = 7.4): -1.958409
• Log P: -1.958409
• Molar Refractivity: 21.5116 cm^3
• Polarizability: 4.74171 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.77
• LOG S: -1.4
• Solubility (Water): 3.72e+00 g/l

PROPERTIES

Physical Property

• Solubility: miscible in water; organic solvents
• Apperance: colorless liquid
• Melting Point: -45 °C
• Boiling Point: 59-60 °C
• Density: 0.786 g/mL liquid

Safety Information

• Risk Statements: R11, R20/21/22, R36
• Safety Statements: (S1/2), S16, S36/37
• NFPA704:
  

  3

  2

  0

  0

DETAILS

DrugBank - DB04337

Drug information: experimental