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2794-60-7 molecular structure
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barium(2+) ion ditrifluoromethanesulfonate

ChemBase ID: 149075
Molecular Formular: C2BaF6O6S2
Molecular Mass: 435.4652192
Monoisotopic Mass: 435.80929604
SMILES and InChIs

SMILES:
C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Ba+2]
Canonical SMILES:
FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.[Ba+2]
InChI:
InChI=1S/2CHF3O3S.Ba/c2*2-1(3,4)8(5,6)7;/h2*(H,5,6,7);/q;;+2/p-2
InChIKey:
DXJURUJRANOYMX-UHFFFAOYSA-L

Cite this record

CBID:149075 http://www.chembase.cn/molecule-149075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
barium(2+) ion ditrifluoromethanesulfonate
IUPAC Traditional name
barium(2+) ion ditriflate
Synonyms
Barium triflate
Trifluoromethanesulfonic acid barium salt
Barium trifluoromethanesulfonate
三氟甲磺酸 钡盐
钡三氟甲烷磺酸盐
三氟甲磺酸钡
CAS Number
2794-60-7
EC Number
220-526-6
MDL Number
MFCD00143644
Beilstein Number
3729346
PubChem SID
24866091
162243243
PubChem CID
76040

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 76040 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.4301212  H Acceptors
H Donor LogD (pH = 5.5) -1.2283616 
LogD (pH = 7.4) -1.2283617  Log P 1.1480371 
Molar Refractivity 15.8602 cm3 Polarizability 7.460577 Å3
Polar Surface Area 57.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
>300 °C(lit.) expand Show data source
>300°C expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1564 expand Show data source
UN1564 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
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 Signal Word
Warning 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
RID/ADR
UN 1564 6.1/PG 3 expand Show data source
Purity
98% expand Show data source
Linear Formula
(CF3SO3)2Ba expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 419087 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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