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Molecule
Molybdophosphoric Acid (H3Pmo12O40), Hydrate
CAS: 51429-74-4 · H5Mo12O41P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51429-74-4
- Molecular Formula
- H5Mo12O41P
- Molecular Mass
- 1843.253000000001 g/mol
Identifiers
CAS Registry Number
51429-74-4
SMILES
O.O=P(O)(O)O.[Mo+4].[Mo+4].[Mo+4].[Mo+4].[Mo+4].[Mo+4].[Mo+4].[Mo+4].[Mo+4].[Mo+4].[Mo+4].[Mo+4].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]
InChI Key
YBJOGPJTURREAY-UHFFFAOYSA-N
InChI
InChI=1S/12Mo.H3O4P.H2O.36O/c;;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;(H3,1,2,3,4);1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q12*+4;;;;;;;;;;;;;;;24*-2
Names and Synonyms
- Molybdophosphoric Acid (H3Pmo12O40), Hydrate Systematic Name
- Molybdate(3-), tetracosa-μ-oxododecaoxo[μ12-[phosphato(3-)-κO:κO:κO:κO′:κO′:κO′:κO′′:κO′′:κO′′:κO′′′:κO′′′:κO′′′]]dodeca-, hydrogen, hydrate (1:3:?) Synonym
- Molybdate(3-), tetracosa-μ-oxododecaoxo[μ12-[phosphato(3-)-O:O:O:O′:O′:O′:O′′:O′′:O′′:O′′′:O′′′:O′′′]]dodeca-, trihydrogen, hydrate Synonym
- Molybdophosphoric acid, nonacosahydrate Synonym
- Molybdate(3-), tetracosa-μ-oxododecaoxo[μ12-[phosphato(3-)-κO:κO:κO:κO′:κO′:κO′:κO′′:κO′′:κO′′:κO′′′:κO′′′:κO′′′]]dodeca-, trihydrogen, hydrate Synonym
- Phosphoric acid, molybdenum complex Synonym
- Molybdophosphoric acid (H3PMo12O40), hydrate Synonym
- Molybdophosphoric acid (H3Mo12PO40) hydrate Synonym
- Molybdophosphoric acid (H6P2Mo24O80), hydrate Synonym
- PMA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | [H+].O=[Mo+4]1234[O-2][Mo+4]567(=O)[O-2][Mo+4]89(=O)([O-2]1)[O-2][Mo+4]%10%11%12(=O)[O-2][Mo+4]%13%14(=O)([O-2]2)[O-2][Mo+4]%15%16(=O)([O-2]3)[O-2][Mo+4]%17%18(=O)([O-2]5)[O-2][Mo+4]%19%20(=O)([O-2]6)[O-2][Mo+4]%21(=O)([O-2]8)([O-2]%10)[O-2][Mo+4]%22%23(=O)([O-2]%19)[O-2][Mo+4]%24(=O)([O-2]%15)([O-2]%17)[O-2][Mo+4](=O)([O-2]%13)([O-2]%11)([O-2]%22)[O-]%14%12P(=O479)([O-]%16%18%24)[O-]%20%21%23.O | CAS Common Chemistry |
| InChI | InChI=1S/12Mo.H3O4P.H2O.36O/c;;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;(H3,1,2,3,4);1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q12*+4;;;;;;;;;;;;;;;24*-2 | CAS Common Chemistry |
| InChI Key | InChIKey=YBJOGPJTURREAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Molybdophosphoric acid (H3PMo12O40), hydrate | CAS Common Chemistry |
| Molecular Mass | 1843.253000000001 g/mol | RDKit |
| 1866.6692846099943 g/mol | RDKit | |
| 1843.253 g/mol | RDKit | |
| 1940.141 g/mol | chempirical lib | |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 1135.26 Ų | RDKit |
| LogP | -6.060099999999997 | RDKit |
| -6.0601 | RDKit | |
| Molar Refractivity | 42.590700000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 1843.25 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 1843.25 g/mol. Edit any field — others recompute live.
