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Molecule
Monocalcium Phosphate Monohydrate
CAS: 10031-30-8 · H5CaO5P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10031-30-8
- Molecular Formula
- H5CaO5P
- Molecular Mass
- 156.09 g/mol
Identifiers
CAS Registry Number
10031-30-8
SMILES
O.O=P(O)(O)O.[Ca]
InChI Key
SNEQGKNGRFIHGW-UHFFFAOYSA-N
InChI
InChI=1S/Ca.H3O4P.H2O/c;1-5(2,3)4;/h;(H3,1,2,3,4);1H2
Names and Synonyms
- Monocalcium Phosphate Monohydrate Common Name
- Calcium phosphate (Ca(H2PO4)2.H2O) Synonym
- Phosphoric acid, calcium salt, hydrate (2:1:1) Synonym
- Phosphoric acid, calcium salt (2:1), monohydrate Synonym
- Acid calcium phosphate hydrate Synonym
- Calcium superphosphate hydrate Synonym
- Monocalcium phosphate monohydrate Synonym
- Monocalcium orthophosphate monohydrate Synonym
- Calcium tetrahydrogen diphosphate monohydrate Synonym
- Calcium hydrogen phosphate (Ca(H2PO4)2) monohydrate Synonym
- Calcium phosphate (Ca(H2PO4)2) monohydrate Synonym
- Calcium dihydrogen phosphate (Ca(H2PO4)2) monohydrate Synonym
- Calcium bis(dihydrogen phosphate) monohydrate Synonym
- Calcium dihydrogen phosphate monohydrate Synonym
- Monocalcium superphosphate hydrate Synonym
- Ibex MCP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.09 g/mol | CAS Common Chemistry |
| 156.087 g/mol | RDKit | |
| 158.103 g/mol | chempirical lib | |
| 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 |
| 100.58 Ų | chempirical lib | |
| LogP | -2.1341 | RDKit |
| Molar Refractivity | 23.630699999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 155.95005087 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 156.09 g/mol. Edit any field — others recompute live.
