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Molecule
Phosphoric Acid, Barium Salt (1:1)
CAS: 10048-98-3 · H3BaO4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10048-98-3
- Molecular Formula
- H3BaO4P
- Molecular Mass
- 235.322 g/mol
Identifiers
CAS Registry Number
10048-98-3
SMILES
O=P(O)(O)O.[Ba]
InChI Key
OCAYIKGFPQXMPN-UHFFFAOYSA-N
InChI
InChI=1S/Ba.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)
Names and Synonyms
- Phosphoric Acid, Barium Salt (1:1) Systematic Name
- Phosphoric acid, barium salt (1:1) Synonym
- Barium phosphate (BaHPO4) Synonym
- Secondary barium phosphate Synonym
- Barium hydrogen phosphate Synonym
- Barium monohydrogen phosphate Synonym
- Barium hydrogen phosphate (BaHPO4) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Density | 4.70 g/cm³ | CAS Common Chemistry |
| 4.70 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [Ba].O=P(O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/Ba.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=OCAYIKGFPQXMPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phosphoric acid, barium salt (1:1) | CAS Common Chemistry |
| Molecular Mass | 235.322 g/mol | RDKit |
| 235.88214240599999 g/mol | RDKit | |
| 237.337 g/mol | chempirical lib | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | -1.3094000000000001 | RDKit |
| -1.3094 | RDKit | |
| Molar Refractivity | 20.0169 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 235.32 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
External Resources
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MW = 235.32 g/mol; density = 4.700 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula H3BaO4P.
