barium(2+) ion dioxidanide

• ChemBase ID: 126030
• Molecular Formular: BaO2
• Molecular Mass: 169.3258
• Monoisotopic Mass: 169.89507624
• SMILES: [Ba+2].[OH-].[OH-]
• Canonical SMILES: [OH-].[OH-].[Ba+2]
• InChI: InChI=1S/Ba.2H2O/h;2*1H2/q+2;;/p-2
• InChIKey: RQPZNWPYLFFXCP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion dioxidanide; barium(2+) ion dihydroxide
• IUPAC Traditional name: barium(2+) ion dioxidanide; barium(2+) ion dihydroxide
• Synonyms: Barium hydroxide; Barium hydroxide, anhydrous; Barium hydroxide octahydrate; 氢氧化钡, 无水; 八水合氢氧化钡

Database IDs

• CAS Number: 17194-00-2; 12230-71-6
• EC Number: 241-234-5
• MDL Number: MFCD00003443; MFCD00149152
• Merck Index: 14977
• PubChem SID: 162220372
• PubChem CID: 28387; 6093286
• CHEBI ID: 32592
• Chemspider ID: 26408
• Wikipedia Title: Barium_hydroxide

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.652
• LogD (pH = 7.4): -0.652
• Log P: -0.652
• Molar Refractivity: 13.9149 cm^3
• Polarizability: 1.1434737 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 15.7

PROPERTIES

Physical Property

• Solubility: octahydrate: ; 1.67 g/100 mL (0 °C) ; 3.89 g/100 mL (20 °C) ; 11.7 g/100 mL (50 °C) ; 20.94 g/100 mL (60 °C) ; 101.4 g/100 mL (100 °C) in water; low
• Apperance: Powder; white solid
• Melting Point: 408°C; 78 °C (octahydrate); 300°C (monohydrate) ; 407 °C (anhydrous); 78°C
• Boiling Point: 780 °C
• Flash Point: non-flammable
• Density: 2.18; 3.743 g/cm^3 (monohydrate) ; 2.18 g/cm^3 (octahydrate, 16 °C)
• Refractive Index: 1.50 (octahydrate)
• pKb: -2.02
• Std enthalpy of formation: −944.7 kJ/mol

Safety Information

• Storage Warning: Air Sensitive & Hygroscopic
• RTECS: CQ9200000
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3262
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/22-34; R20/22
• Safety Statements: 9-20-26-36/37/39-45; S2, S28
• TSCA Listed: 是
• EU Index: 056-002-00-7
• GHS Pictograms: GHS05; GHS07
• NFPA704:
  

  0

  3

  0
• GHS Hazard statements: H314-H318-H302-H332
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 94-98%; 97%

REFERENCES

• Preferred base for the Horner-Wadsworth-Emmons reaction with sensitive aldehydes, such as in formation of complex (E)-enones in natural product synthesis: Synlett, 774 (1993).
• Suzuki coupling of 4-iodopyridines with arylboronic acids is promoted by this base which has advantages for sterically hindered substrates: J. Organomet. Chem., 517, 25 (1996).
• For a brief feature on uses of the reagent, see: Synlett, 1739 (2002).