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Calcium Hydroxide Phosphate (Ca5(Oh)(Po4)3)
CAS: 12167-74-7 | HCaO5P-4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12167-74-7
Molecular Formula:
HCaO5P-4
Molecular Mass:
152.06 g/mol
Names and Synonyms:
Calcium Hydroxide Phosphate (Ca5(Oh)(Po4)3)
Calcium hydroxide phosphate (Ca5(OH)(PO4)3)
Calcium phosphate (Ca10(OH)2(PO4)6)
Calcium phosphate (Ca5OH(PO4)3)
Calcium tribasic phosphate
Calcium hydroxyphosphate (Ca10(OH)2(PO4)6)
Calcium hydroxide phosphate (Ca10(OH)2(PO4)6)
Pentacalcium hydroxide triphosphate
Calcium phosphate hydroxide (Ca10(PO4)6(OH)2)
Calcium phosphate hydroxide (Ca5(PO4)3(OH))
Decacalcium hexaphosphate dihydroxide
Calcium hydroxyphosphate (Ca5(PO4)3OH)
Pentacalcium hydroxylphosphate
Hydroxyapatite (synthetic)
Calcium hydroxyapatite
Synthetic hydroxyapatite
Identifiers:
SMILES:
O=P([O-])([O-])[O-].[Ca].[OH-]
InChI:
InChI=1S/Ca.H3O4P.H2O/c;1-5(2,3)4;/h;(H3,1,2,3,4);1H2/p-4
Key Properties
Density
3.14 g/cm³
CAS Common Chemistry
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 | 152.06 g/mol | CAS Common Chemistry |
| 152.055 g/mol | RDKit | |
| 151.92094506164003 g/mol | RDKit | |
| Density | 3.14 g/cm³ | CAS Common Chemistry |
| 3.14 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [Ca].[OH-].O=P([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/p-4 | CAS Common Chemistry |
| InChI Key | InChIKey=SNEQGKNGRFIHGW-UHFFFAOYSA-J | CAS Common Chemistry |
| Name | Calcium hydroxide phosphate (Ca5(OH)(PO4)3) | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 116.25 Ų | RDKit |
| LogP | -3.3822 | RDKit |
| Molar Refractivity | 15.296299999999999 | RDKit |
