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13466-21-2 molecular structure
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dibarium(2+) ion (phosphonatooxy)phosphonate

ChemBase ID: 112289
Molecular Formular: Ba2O7P2
Molecular Mass: 448.597322
Monoisotopic Mass: 449.7224196
SMILES and InChIs

SMILES:
[Ba+2].[Ba+2].[O-]P(=O)([O-])OP(=O)([O-])[O-]
Canonical SMILES:
[O-]P(=O)(OP(=O)([O-])[O-])[O-].[Ba+2].[Ba+2]
InChI:
InChI=1S/2Ba.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4
InChIKey:
RCUAPGYXYWSYKO-UHFFFAOYSA-J

Cite this record

CBID:112289 http://www.chembase.cn/molecule-112289.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dibarium(2+) ion (phosphonatooxy)phosphonate
IUPAC Traditional name
dibarium(2+) diphosphate
Synonyms
BARIUM PHOSPHATE (PYRO)
CAS Number
13466-21-2
PubChem SID
162097229
PubChem CID
166822

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05223349 external link Add to cart Please log in.
Data Source Data ID
PubChem 166822 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7026764  H Acceptors
H Donor LogD (pH = 5.5) -5.945248 
LogD (pH = 7.4) -6.9029593  Log P -1.4419023 
Molar Refractivity 21.038 cm3 Polarizability 10.301113 Å3
Polar Surface Area 135.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05223349 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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