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Calcium Hydrogen Phosphate Dihydrate
CAS: 7789-77-7 | H7CaO6P
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
7789-77-7
Molecular Formula:
H7CaO6P
Molecular Mass:
174.10 g/mol
Names and Synonyms:
Calcium Hydrogen Phosphate Dihydrate
Bekapress D 2
Calipharm
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Phosphoric acid, calcium salt, hydrate (1:1:2)
Phosphoric acid, calcium salt (1:1), dihydrate
Dibasic calcium phosphate dihydrate
Calcium hydrogen phosphate dihydrate
Calcium monohydrogen phosphate dihydrate
Calcium phosphate dihydrate
Monohydrogen monocalcium phosphate dihydrate
Dicalcium phosphate dihydrate
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Calcium phosphate (CaHPO4) dihydrate
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Calcium monohydrogen orthophosphate dihydrate
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Calcium hydrogen phosphate (CaHPO4) hydrate (1:2)
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Identifiers:
SMILES:
O.O.O=P(O)(O)O.[Ca]
InChI:
InChI=1S/Ca.H3O4P.2H2O/c;1-5(2,3)4;;/h;(H3,1,2,3,4);2*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 | 174.10 g/mol | CAS Common Chemistry |
| 174.102 g/mol | RDKit | |
| 173.960615554 g/mol | RDKit | |
| Canonical SMILES | [Ca].O=P(O)(O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/Ca.H3O4P.2H2O/c;1-5(2,3)4;;/h;(H3,1,2,3,4);2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DIQGHECRZJXVCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium hydrogen phosphate dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 140.76 Ų | RDKit |
| LogP | -2.9588000000000005 | RDKit |
| Molar Refractivity | 27.2445 | RDKit |
