Back to Search
[Μ-[Carbonato(2-)-Κo:Κo′]]Dihydroxydioxodizirconium
CAS: 57219-64-4 | CH2O7Zr2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57219-64-4
Molecular Formula:
CH2O7Zr2
Molecular Mass:
308.47 g/mol
Names and Synonyms:
[Μ-[Carbonato(2-)-Κo:Κo′]]Dihydroxydioxodizirconium
Zirconium, [μ-[carbonato(2-)-κO:κO′]]dihydroxydioxodi-
Zirconium, [μ-[carbonato(2-)-O:O′]]dihydroxydioxodi-
Carbonic acid, zirconium complex
[μ-[Carbonato(2-)-κO:κO′]]dihydroxydioxodizirconium
Zirconium carbonate hydroxide oxide (Zr2(CO3)(OH)2O2)
Identifiers:
SMILES:
O=C([O-])[O-].[OH-].[OH-].[O].[O].[Zr+2].[Zr+2]
InChI:
InChI=1S/CH2O3.2H2O.2O.2Zr/c2-1(3)4;;;;;;/h(H2,2,3,4);2*1H2;;;;/q;;;;;2*+2/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 |
|---|
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 | 308.47 g/mol | CAS Common Chemistry |
| 308.46799999999996 g/mol | RDKit | |
| 305.789461204 g/mol | RDKit | |
| Canonical SMILES | O=C(O[Zr](=O)O)O[Zr](=O)O | CAS Common Chemistry |
| InChI | InChI=1S/CH2O3.2H2O.2O.2Zr/c2-1(3)4;;;;;;/h(H2,2,3,4);2*1H2;;;;/q;;;;;2*+2/p-4 | CAS Common Chemistry |
| InChI Key | InChIKey=ACWOHNQUPJAZIT-UHFFFAOYSA-J | CAS Common Chemistry |
| Name | [μ-[Carbonato(2-)-κO:κO′]]dihydroxydioxodizirconium | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 180.19 Ų | RDKit |
| LogP | -3.0431999999999997 | RDKit |
| Molar Refractivity | 10.640600000000001 | RDKit |
