barium(2+) ion hydrate dinitrite

• ChemBase ID: 138831
• Molecular Formular: BaH2N2O5
• Molecular Mass: 247.35328
• Monoisotopic Mass: 247.90161817
• SMILES: N(=O)[O-].N(=O)[O-].O.[Ba+2]
• Canonical SMILES: [O-]N=O.[O-]N=O.O.[Ba+2]
• InChI: InChI=1S/Ba.2HNO2.H2O/c;2*2-1-3;/h;2*(H,2,3);1H2/q+2;;;/p-2
• InChIKey: WOXYOIUNJIARCN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion hydrate dinitrite
• IUPAC Traditional name: barium(2+) ion hydrate dinitrite
• Synonyms: Barium nitrite hydrate; 亚硝酸钡 水合物

Database IDs

• CAS Number: 115216-77-8
• EC Number: 236-709-9
• MDL Number: MFCD00149150
• PubChem SID: 162233082
• PubChem CID: 6096945

CALCULATED PROPERTIES

• Acid pKa: 3.3200002
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8028829
• LogD (pH = 7.4): -2.2017875
• Log P: 0.16613764
• Molar Refractivity: 7.6 cm^3
• Polarizability: 2.4691868 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Oxidising (O); Harmful (Xn)
• UN Number: 2627
• German water hazard class: 3
• Hazard Class: 5.1
• Packing Group: 2
• Risk Statements: 8-20/21/22-36/37/38
• Safety Statements: 17-26-36/37/39
• RID/ADR: UN 2627 5.1/PG 2

Product Information

• Purity: 90%
• Grade: technical grade
• Impurities: 7-8% KClO4
• Linear Formula: Ba(NO2)2 · xH2O