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118131-57-0 molecular structure
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barium(2+) ion bis((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)

ChemBase ID: 303009
Molecular Formular: C10H2BaF12O4
Molecular Mass: 551.4283184
Monoisotopic Mass: 551.88139418
SMILES and InChIs

SMILES:
C(=C(\[O-])/C(F)(F)F)\C(=O)C(F)(F)F.C(=C(\[O-])/C(F)(F)F)\C(=O)C(F)(F)F.[Ba+2]
Canonical SMILES:
[O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.[O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.[Ba+2]
InChI:
InChI=1S/2C5H2F6O2.Ba/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h2*1,12H;/q;;+2/p-2/b2*2-1-;
InChIKey:
WUXISMDFUAVWSS-PAMPIZDHSA-L

Cite this record

CBID:303009 http://www.chembase.cn/molecule-303009.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
barium(2+) ion bis((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
IUPAC Traditional name
barium(2+) ion bis((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
Synonyms
Barium hexafluoroacetylacetonate
Barium hexafluoro-2,4-pentanedionate
六氟-2,4-戊二酮钡
CAS Number
118131-57-0
MDL Number
MFCD00075633

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7387822  H Acceptors
H Donor LogD (pH = 5.5) 0.31378 
LogD (pH = 7.4) -1.2143137  Log P 2.0751166 
Molar Refractivity 40.9013 cm3 Polarizability 10.132205 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
220°C dec. expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN1564 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/22 expand Show data source
Safety Statements
28 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302-H332 expand Show data source
GHS Precautionary statements
P261-P264-P304+P340-P301+P312-P312-P501A expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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