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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 Weight:
152.055 g/mol
Names and Synonyms:
Calcium Hydroxide Phosphate (Ca5(Oh)(Po4)3)
Synthetic hydroxyapatite
Calcium hydroxyapatite
Hydroxyapatite (synthetic)
Pentacalcium hydroxylphosphate
Calcium hydroxyphosphate (Ca5(PO4)3OH)
Decacalcium hexaphosphate dihydroxide
Calcium phosphate hydroxide (Ca5(PO4)3(OH))
Calcium phosphate hydroxide (Ca10(PO4)6(OH)2)
Pentacalcium hydroxide triphosphate
Calcium hydroxide phosphate (Ca10(OH)2(PO4)6)
Calcium hydroxyphosphate (Ca10(OH)2(PO4)6)
Calcium tribasic phosphate
Calcium phosphate (Ca5OH(PO4)3)
Calcium phosphate (Ca10(OH)2(PO4)6)
Calcium hydroxide phosphate (Ca5(OH)(PO4)3)
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
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.055 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.92094506164003 g/mol | RDKit |
| Heavy | Heavy Atom Count | 7 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 116.25 Ų | RDKit |
| Physical Properties | LogP | -3.3822 | RDKit |
| molecular_mass | 152.06 g/mol | Legacy Database | |
| density | 3.14 g/cm³ | Legacy Database | |
| cas-canonical-smile | [Ca].[OH-].O=P([O-])([O-])[O-] | Legacy Database | |
| cas-density | 3.14 g/cm3 | Legacy Database | |
| cas-inchi | InChI=1S/Ca.H3O4P.H2O/c;1-5(2,3)4;/h;(H3,1,2,3,4);1H2/p-4 | Legacy Database | |
| cas-inchi-key | InChIKey=SNEQGKNGRFIHGW-UHFFFAOYSA-J | Legacy Database | |
| cas-name | Calcium hydroxide phosphate (Ca5(OH)(PO4)3) | Legacy Database | |
| Molar | Molar Refractivity | 15.296299999999999 | RDKit |
