Back to Search
Molecule
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
Identifiers
CAS Registry Number
13520-92-8
SMILES
O.O.O.O.O.O.O.O.[Cl-].[Cl-].[O].[Zr+2]
InChI Key
IZYKRMGFEBSOSO-UHFFFAOYSA-L
InChI
InChI=1S/2ClH.8H2O.O.Zr/h2*1H;8*1H2;;/q;;;;;;;;;;;+2/p-2
Names and Synonyms
- Zirconium Oxychloride Octahydrate Synonym
- Zirconium, dichlorooxo-, octahydrate Synonym
- Zirconium oxychloride octahydrate (ZrOCl2.8H2O) Synonym
- Dichlorooxozirconium octahydrate Synonym
- Zirconium chloride oxide (ZrCl2O) octahydrate Synonym
- Zirconium oxychloride octahydrate Synonym
- Zirconium chloride oxide, octahydrate Synonym
- Zirconium monoxide dichloride octahydrate Synonym
- Zirconium dichloride monoxide octahydrate Synonym
- Zirconium dichloride oxide octahydrate Synonym
- Zirconium oxy dichloride octahydrate Synonym
- Ekinen F 1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.25 g/mol | CAS Common Chemistry |
| 322.249 g/mol | RDKit | |
| 330.307 g/mol | chempirical lib | |
| 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 |
| -12.7109 | RDKit | |
| Molar Refractivity | 29.596899999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 319.921841852 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 322.25 g/mol. Edit any field — others recompute live.
