barium(2+) ion bis(2λ6-triaza-1,2-diyne)

• ChemBase ID: 126025
• Molecular Formular: BaN6
• Molecular Mass: 221.3672
• Monoisotopic Mass: 221.92369103
• SMILES: [Ba+2].[N-]=[N+]=[N-].[N-]=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=[N-].[N-]=[N+]=[N-].[Ba+2]
• InChI: InChI=1S/Ba.2N3/c;2*1-3-2/q+2;2*-1
• InChIKey: UUXFWHMUNNXFHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion bis(2λ^6-triaza-1,2-diyne)
• IUPAC Traditional name: barium(2+) ion bis(azide)
• Synonyms: barium dinitride; Barium azide

Database IDs

• CAS Number: 18810-58-7
• EC Number: 242-594-6
• PubChem SID: 162220368
• PubChem CID: 62728; 49868104
• Chemspider ID: 56472
• Wikipedia Title: Barium_azide

CALCULATED PROPERTIES

• Acid pKa: 5.091568
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.11483899
• LogD (pH = 7.4): -0.14936252
• Log P: 0.07809129
• Molar Refractivity: 7.6 cm^3
• Polarizability: 2.852743 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.017 g/100 mL (16°C) in alcohol; 11.5 g/100 mL (0°C); 14.98 g/100mL (15.7°C) ; 15.36 g/100mL (20°C) ; 22.73 g/100mL (52.1°C) ; 24.75 g/100mL (70°C) in water; insoluble in acetone; insoluble in ether
• Apperance: white crystalline solid
• Melting Point: 126 °C
• Boiling Point: 160°C(initial decomposition), >217°C (deflagrates); 180°C(initial decomposition), 225°C explosion
• Density: 2.936 g/cm
• Odor: odorless

Safety Information

• European Hazard Symbols: Dangerous for the environment (N); Highly toxic (T+)
• UN Number: 1687
• Risk Statements: R1, R23, R25, R36, R37, R38
• LD50: mg/kg (oral, rats/mice)