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13701-59-2 molecular structure
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barium(2+) ion dihydrate dioxoborinate

ChemBase ID: 108363
Molecular Formular: B2BaH6O6
Molecular Mass: 260.99304
Monoisotopic Mass: 261.94029571
SMILES and InChIs

SMILES:
O.O.[Ba+2].[O-][BH]=O.[O-][BH]=O
Canonical SMILES:
[O-][BH]=O.[O-][BH]=O.O.O.[Ba+2]
InChI:
InChI=1S/2BO2.Ba.2H2O/c2*2-1-3;;;/h;;;2*1H2/q2*-1;+2;;
InChIKey:
NKRGSMDYMRIRNY-UHFFFAOYSA-N

Cite this record

CBID:108363 http://www.chembase.cn/molecule-108363.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
barium(2+) ion dihydrate dioxoborinate
IUPAC Traditional name
barium(2+) dihydrate diboron oxide hydroxide
Synonyms
BARIUM BORATE
CAS Number
13701-59-2
PubChem SID
162094435
PubChem CID
24884193

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05207109 external link Add to cart Please log in.
Data Source Data ID
PubChem 24884193 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0514  LogD (pH = 7.4) -2.0514 
Log P 0.2124  Molar Refractivity 2.8858 cm3
Polarizability 2.9952743 Å3 Polar Surface Area 40.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
CQ9570000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:20/22 expand Show data source
Safety Statements
S:28 expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05207109 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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