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Diphosphoric Acid, Barium Salt (1:2)
CAS: 13466-21-2 | H4Ba2O7P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13466-21-2
Molecular Formula:
H4Ba2O7P2
Molecular Mass:
452.63 g/mol
Names and Synonyms:
Diphosphoric Acid, Barium Salt (1:2)
Diphosphoric acid, barium salt (1:2)
Pyrophosphoric acid, barium salt (1:2)
Barium pyrophosphate
Barium pyrophosphate (Ba2P2O7)
Dibarium pyrophosphate
Barium phosphate (Ba2P2O7)
Barium diphosphate (Ba2P2O7)
Dibarium diphosphate
Barium metaphosphate oxide (Ba2(PO3)2O)
Identifiers:
SMILES:
O=P(O)(O)OP(=O)(O)O.[Ba].[Ba]
InChI:
InChI=1S/2Ba.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 452.63 g/mol | CAS Common Chemistry |
| 452.629 g/mol | RDKit | |
| 453.75372012799994 g/mol | RDKit | |
| Canonical SMILES | [Ba].O=P(O)(O)OP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/2Ba.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=HCVOFLPPRUIZSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diphosphoric acid, barium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 124.29000000000002 Ų | RDKit |
| LogP | -1.5732000000000004 | RDKit |
| Molar Refractivity | 36.681200000000004 | RDKit |
