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Monocalcium Phosphate
CAS: 7758-23-8 | H3CaO4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7758-23-8
Molecular Formula:
H3CaO4P
Molecular Weight:
138.072 g/mol
Names and Synonyms:
Monocalcium Phosphate
Phosphoric acid, calcium salt (2:1)
Acid calcium phosphate
Calcium phosphate monobasic
Calcium monobasic phosphate
Calcium dihydrogen phosphate
Calcium hydrogen phosphate (CaH4(PO4)2)
Calcium phosphate (CaH4(PO4)2)
Calcium tetrahydrogen orthophosphate
Monocalcium phosphate [CaH4(PO4)2]
Calcium tetrahydrogen phosphate
Calcium superphosphate
Calcium primary phosphate
Calcium bis(dihydrogen phosphate)
Calcium biphosphate
Calcium dihydrogen orthophosphate
Calcium bis(orthophosphate)
Monocalcium phosphate
Monocalcium dihydrogen phosphate
Calcium diorthophosphate
Monocalcium phosphate (Ca(H2PO4)2)
Calcium phosphate (1:2)
Calcium phosphate (Ca(H2PO4)2)
Monobasic calcium phosphate
Calcium phosphate, primary
Calcium hydrogen phosphate (Ca(H2PO4)2)
V 90
C 38 (phosphate)
C 38
Monocalcium orthophosphate
Calcium orthophosphate monobasic
HT Monocalcium Phosphate
Fabutit 313
Identifiers:
SMILES:
O=P(O)(O)O.[Ca]
InChI:
InChI=1S/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.07 g/mol | Legacy Database |
| density | 2.22 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Monocalcium_phosphate None | Legacy Database |
| cas-canonical-smile | [Ca].O=P(O)(O)O None | Legacy Database |
| cas-density | 2.220 g/cm3 @ Temp: 18 °C None | Legacy Database |
| cas-inchi | InChI=1S/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4) None | Legacy Database |
| cas-inchi-key | InChIKey=UUVBYOGFRMMMQL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Calcium dihydrogen phosphate None | Legacy Database |
| wikipedia-name | Monocalcium phosphate None | Legacy Database |
| LogP | -1.3094000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.072 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.939486186 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 77.76 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.0169 | RDKit |
