Back to Search
Phosphoric Acid, Barium Salt (1:1)
CAS: 10048-98-3 | H3BaO4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10048-98-3
Molecular Formula:
H3BaO4P
Molecular Mass:
235.32 g/mol
Names and Synonyms:
Phosphoric Acid, Barium Salt (1:1)
Phosphoric acid, barium salt (1:1)
Barium phosphate (BaHPO4)
Secondary barium phosphate
Barium hydrogen phosphate
Barium monohydrogen phosphate
Barium hydrogen phosphate (BaHPO4)
Identifiers:
SMILES:
O=P(O)(O)O.[Ba]
InChI:
InChI=1S/Ba.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)
Key Properties
Density
4.70 g/cm³
CAS Common Chemistry
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 | 235.32 g/mol | CAS Common Chemistry |
| 235.322 g/mol | RDKit | |
| 235.88214240599999 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 20.0169 | RDKit |
