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Monocalcium Phosphate Monohydrate
CAS: 10031-30-8 | H5CaO5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10031-30-8
Molecular Formula:
H5CaO5P
Molecular Mass:
156.09 g/mol
Names and Synonyms:
Monocalcium Phosphate Monohydrate
Calcium phosphate (Ca(H2PO4)2.H2O)
Phosphoric acid, calcium salt, hydrate (2:1:1)
Phosphoric acid, calcium salt (2:1), monohydrate
Acid calcium phosphate hydrate
Calcium superphosphate hydrate
Monocalcium phosphate monohydrate
Monocalcium orthophosphate monohydrate
Calcium tetrahydrogen diphosphate monohydrate
Calcium hydrogen phosphate (Ca(H2PO4)2) monohydrate
Calcium phosphate (Ca(H2PO4)2) monohydrate
Calcium dihydrogen phosphate (Ca(H2PO4)2) monohydrate
Calcium bis(dihydrogen phosphate) monohydrate
Calcium dihydrogen phosphate monohydrate
Monocalcium superphosphate hydrate
Ibex MCP
Identifiers:
SMILES:
O.O=P(O)(O)O.[Ca]
InChI:
InChI=1S/Ca.H3O4P.H2O/c;1-5(2,3)4;/h;(H3,1,2,3,4);1H2
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 | 156.09 g/mol | CAS Common Chemistry |
| 156.087 g/mol | RDKit | |
| 155.95005087 g/mol | RDKit | |
| Canonical SMILES | [Ca].O=P(O)(O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/Ca.H3O4P.H2O/c;1-5(2,3)4;/h;(H3,1,2,3,4);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SNEQGKNGRFIHGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Monocalcium phosphate monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 109.26 Ų | RDKit |
| LogP | -2.1341 | RDKit |
| Molar Refractivity | 23.630699999999997 | RDKit |
