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Zirconium Oxychloride Octahydrate
CAS: 13520-92-8 | H16Cl2O9Zr
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13520-92-8
Molecular Formula:
H16Cl2O9Zr
Molecular Mass:
322.25 g/mol
Names and Synonyms:
Zirconium Oxychloride Octahydrate
Zirconium, dichlorooxo-, octahydrate
Zirconium oxychloride octahydrate (ZrOCl2.8H2O)
Dichlorooxozirconium octahydrate
Zirconium chloride oxide (ZrCl2O) octahydrate
Zirconium oxychloride octahydrate
Zirconium chloride oxide, octahydrate
Zirconium monoxide dichloride octahydrate
Zirconium dichloride monoxide octahydrate
Zirconium dichloride oxide octahydrate
Zirconium oxy dichloride octahydrate
Ekinen F 1
Identifiers:
SMILES:
O.O.O.O.O.O.O.O.[Cl-].[Cl-].[O].[Zr+2]
InChI:
InChI=1S/2ClH.8H2O.O.Zr/h2*1H;8*1H2;;/q;;;;;;;;;;;+2/p-2
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 | 322.25 g/mol | CAS Common Chemistry |
| 322.249 g/mol | RDKit | |
| 319.921841852 g/mol | RDKit | |
| Canonical SMILES | O=[Zr](Cl)Cl.O | CAS Common Chemistry |
| InChI | InChI=1S/2ClH.8H2O.O.Zr/h2*1H;8*1H2;;/q;;;;;;;;;;;+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=IZYKRMGFEBSOSO-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Zirconium oxychloride octahydrate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 280.5 Ų | RDKit |
| LogP | -12.710899999999993 | RDKit |
| Molar Refractivity | 29.596899999999994 | RDKit |
