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Molecule
Diphosphoric Acid, Barium Salt (1:2)
CAS: 13466-21-2 · H4Ba2O7P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13466-21-2
- Molecular Formula
- H4Ba2O7P2
- Molecular Mass
- 452.63 g/mol
Identifiers
CAS Registry Number
13466-21-2
SMILES
O=P(O)(O)OP(=O)(O)O.[Ba].[Ba]
InChI Key
HCVOFLPPRUIZSA-UHFFFAOYSA-N
InChI
InChI=1S/2Ba.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)
Names and Synonyms
- Diphosphoric Acid, Barium Salt (1:2) Synonym
- Diphosphoric acid, barium salt (1:2) Synonym
- Pyrophosphoric acid, barium salt (1:2) Synonym
- Barium pyrophosphate Synonym
- Barium pyrophosphate (Ba2P2O7) Synonym
- Dibarium pyrophosphate Synonym
- Barium phosphate (Ba2P2O7) Synonym
- Barium diphosphate (Ba2P2O7) Synonym
- Dibarium diphosphate Synonym
- Barium metaphosphate oxide (Ba2(PO3)2O) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 452.63 g/mol | CAS Common Chemistry |
| 453.75372012799994 g/mol | RDKit | |
| 452.629 g/mol | RDKit | |
| 456.659 g/mol | chempirical lib | |
| 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 |
| 124.29 Ų | RDKit | |
| LogP | -1.5732000000000004 | RDKit |
| -1.5732 | RDKit | |
| Molar Refractivity | 36.681200000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 452.629 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 452.63 g/mol. Edit any field — others recompute live.
