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17194-00-2 molecular structure
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barium(2+) ion dioxidanide

ChemBase ID: 126030
Molecular Formular: BaO2
Molecular Mass: 169.3258
Monoisotopic Mass: 169.89507624
SMILES and InChIs

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

Cite this record

CBID:126030 http://www.chembase.cn/molecule-126030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.652  LogD (pH = 7.4) -0.652 
Log P -0.652  Molar Refractivity 13.9149 cm3
Polarizability 1.1434737 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 15.7 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
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
expand Show data source
low expand Show data source
Apperance
Powder expand Show data source
white solid expand Show data source
Melting Point
408°C expand Show data source
78 °C (octahydrate)
300°C (monohydrate)
407 °C (anhydrous)
expand Show data source
78°C expand Show data source
Boiling Point
780 °C expand Show data source
Flash Point
non-flammable expand Show data source
Density
2.18 expand Show data source
3.743 g/cm3 (monohydrate)
2.18 g/cm3 (octahydrate, 16 °C)
expand Show data source
Refractive Index
1.50 (octahydrate) expand Show data source
pKb
-2.02 expand Show data source
Std enthalpy of formation
−944.7 kJ/mol expand Show data source
Storage Warning
Air Sensitive & Hygroscopic expand Show data source
RTECS
CQ9200000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
UN3262 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/22-34 expand Show data source
R20/22 expand Show data source
Safety Statements
9-20-26-36/37/39-45 expand Show data source
S2, S28 expand Show data source
TSCA Listed
expand Show data source
EU Index
056-002-00-7 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
NFPA704
NFPA 704 diagram
0
3
0
expand Show data source
GHS Hazard statements
H314-H318-H302-H332 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
94-98% expand Show data source
97% expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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).
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PATENTS

PATENTS

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INTERNET

INTERNET

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