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516-02-9 molecular structure
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1,3-dioxa-2-baracyclopentane-4,5-dione

ChemBase ID: 135588
Molecular Formular: C2BaO4
Molecular Mass: 225.346
Monoisotopic Mass: 225.88490548
SMILES and InChIs

SMILES:
C1(=O)C(=O)O[Ba]O1
Canonical SMILES:
O=C1O[Ba]OC1=O
InChI:
InChI=1S/C2H2O4.Ba/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2
InChIKey:
GXUARMXARIJAFV-UHFFFAOYSA-L

Cite this record

CBID:135588 http://www.chembase.cn/molecule-135588.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dioxa-2-baracyclopentane-4,5-dione
IUPAC Traditional name
barium oxalate
Synonyms
Barium oxalate
草酸钡
CAS Number
516-02-9
EC Number
208-216-9
MDL Number
MFCD00054429
PubChem SID
24869102
162229862
PubChem CID
71309325

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
456004 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309325 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1814  LogD (pH = 7.4) 1.1814 
Log P 1.1814  Molar Refractivity 12.5834 cm3
Polarizability 11.480984 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
400 °C (dec.)(lit.) expand Show data source
Density
2.66 g/mL at 25 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
1564 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
Risk Statements
20/22 expand Show data source
Safety Statements
28.1 expand Show data source
RID/ADR
UN 1564 6.1/PG 3 expand Show data source
Purity
99.999% expand Show data source
Linear Formula
BaC2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 456004 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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