carbononitridic cyanide

• ChemBase ID: 126778
• Molecular Formular: C2N2
• Molecular Mass: 52.0348
• Monoisotopic Mass: 52.00614801
• SMILES: N#CC#N
• Canonical SMILES: N#CC#N
• InChI: InChI=1S/C2N2/c3-1-2-4
• InChIKey: JMANVNJQNLATNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: carbononitridic cyanide
• IUPAC Traditional name: cyanogen
• Synonyms: Dicyan; Carbon nitride; Oxalic acid dinitrile; Dicyanogen; Nitriloacetonitrile; Oxalonitrile; Oxalyl cyanide; Cyanogen

Database IDs

• CAS Number: 460-19-5
• EC Number: 207-306-5
• Beilstein Number: 1732464
• PubChem SID: 162221106
• PubChem CID: 9999
• CHEBI ID: 29308
• Chemspider ID: 9605
• Gmelin ID: 1090
• MeSH Name: cyanogen
• Wikipedia Title: Cyanogen

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.18547949
• LogD (pH = 7.4): 0.18547949
• Log P: 0.18547949
• Molar Refractivity: 12.3972 cm^3
• Polarizability: 4.17281 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 4.5 L L^-1 (at 20 °C) in water
• Apperance: Colourless gas
• Melting Point: -28°C
• Boiling Point: -21.15°C (252.0K)
• Density: 950 mg mL^-1 (at -21 °C)
• Henry Constant: 1.9 μmol Pa^-1 kg^-1
• Std enthalpy of combustion: -1.0978–-1.0942 MJ mol^-1
• Std enthalpy of formation: 309.07 kJ mol^-1
• Std molar entropy: 241.57 J K^-1 mol^-1

Safety Information

• RTECS: GT1925000
• European Hazard Symbols: Highly flammable (F+); Nature polluting (N); Toxic (T)
• UN Number: 1026
• Risk Statements: R12, R23, R50/53
• Safety Statements: S1/2, S16, S33, S45, S63
• EU Index: 608-011-00-8
• NFPA704:
  

  4

  4

  2
• Explode Limits: 6.6–42.6%