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Molecule
Calcium Hydrogen Phosphate Dihydrate
CAS: 7789-77-7 · H7CaO6P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7789-77-7
- Molecular Formula
- H7CaO6P
- Molecular Mass
- 174.10 g/mol
Identifiers
CAS Registry Number
7789-77-7
SMILES
O.O.O=P(O)(O)O.[Ca]
InChI Key
DIQGHECRZJXVCY-UHFFFAOYSA-N
InChI
InChI=1S/Ca.H3O4P.2H2O/c;1-5(2,3)4;;/h;(H3,1,2,3,4);2*1H2
Names and Synonyms
- Calcium Hydrogen Phosphate Dihydrate Common Name
- Bekapress D 2 Synonym
- Calipharm Synonym
- Bonit Synonym
- Emcompress Premium Synonym
- Phosphoric acid, calcium salt, hydrate (1:1:2) Synonym
- Phosphoric acid, calcium salt (1:1), dihydrate Synonym
- Dibasic calcium phosphate dihydrate Synonym
- Calcium hydrogen phosphate dihydrate Synonym
- Calcium monohydrogen phosphate dihydrate Synonym
- Calcium phosphate dihydrate Synonym
- Monohydrogen monocalcium phosphate dihydrate Synonym
- Dicalcium phosphate dihydrate Synonym
- Emcompress Synonym
- Emcompress Special Synonym
- Calcium phosphate (CaHPO4) dihydrate Synonym
- DiTab Synonym
- Calcium monohydrogen orthophosphate dihydrate Synonym
- Tri-Compress Synonym
- Parmcompress Synonym
- Calcium hydrogen phosphate (CaHPO4) hydrate (1:2) Synonym
- Budit 222 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.10 g/mol | CAS Common Chemistry |
| 174.102 g/mol | RDKit | |
| 176.118 g/mol | chempirical lib | |
| 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 |
| -2.9588 | RDKit | |
| Molar Refractivity | 27.2445 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 173.960615554 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 174.10 g/mol. Edit any field — others recompute live.
