carbononitridic chloride

• ChemBase ID: 126775
• Molecular Formular: CClN
• Molecular Mass: 61.4704
• Monoisotopic Mass: 60.97192669
• SMILES: ClC#N
• Canonical SMILES: ClC#N
• InChI: InChI=1S/CClN/c2-1-3
• InChIKey: QPJDMGCKMHUXFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: carbononitridic chloride
• IUPAC Systematic name: Chloroformonitrile
• IUPAC Traditional name: cyanogen chloride
• Synonyms: Chlorine cyanide; Cyanic chloride; Chlorocyanogen; Chlorcyan; Chlorocyanide; Cyanogen chloride

Database IDs

• CAS Number: 506-77-4
• EC Number: 208-052-8
• PubChem SID: 162221103
• PubChem CID: 10477
• Chemspider ID: 10045
• MeSH Name: cyanogen+chloride
• Wikipedia Title: Cyanogen_chloride

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5255682
• LogD (pH = 7.4): 0.5255682
• Log P: 0.5255682
• Molar Refractivity: 12.7919 cm^3
• Polarizability: 4.4208426 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless gas
• Melting Point: -6°C
• Boiling Point: 13°C
• Density: 2.7683 mg mL^-1 (at 0 °C, 101.325 kPa)
• Vapor Pressure: 1.987 MPa (at 21.1 °C)
• Std enthalpy of formation: 137.95 kJ mol^-1
• Std molar entropy: 236.33 J K^-1 mol^-1

Safety Information

• RTECS: GT2275000
• UN Number: 1589
• Main Hazard: Highly toxic
• NFPA704:
  

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