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Molecule
[Μ-[Carbonato(2-)-Κo:Κo′]]Dihydroxydioxodizirconium
CAS: 57219-64-4 · CH2O7Zr2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57219-64-4
- Molecular Formula
- CH2O7Zr2
- Molecular Mass
- 308.47 g/mol
Identifiers
CAS Registry Number
57219-64-4
SMILES
O=C([O-])[O-].[OH-].[OH-].[O].[O].[Zr+2].[Zr+2]
InChI Key
ACWOHNQUPJAZIT-UHFFFAOYSA-J
InChI
InChI=1S/CH2O3.2H2O.2O.2Zr/c2-1(3)4;;;;;;/h(H2,2,3,4);2*1H2;;;;/q;;;;;2*+2/p-4
Names and Synonyms
- [Μ-[Carbonato(2-)-Κo:Κo′]]Dihydroxydioxodizirconium Synonym
- Zirconium, [μ-[carbonato(2-)-κO:κO′]]dihydroxydioxodi- Synonym
- Zirconium, [μ-[carbonato(2-)-O:O′]]dihydroxydioxodi- Synonym
- Carbonic acid, zirconium complex Synonym
- [μ-[Carbonato(2-)-κO:κO′]]dihydroxydioxodizirconium Synonym
- Zirconium carbonate hydroxide oxide (Zr2(CO3)(OH)2O2) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.47 g/mol | CAS Common Chemistry |
| 308.46799999999996 g/mol | RDKit | |
| 308.468 g/mol | RDKit | |
| 324.596 g/mol | chempirical lib | |
| 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 |
| -3.0432 | RDKit | |
| Molar Refractivity | 10.640600000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 305.789461204 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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.
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MW = 308.47 g/mol. Edit any field — others recompute live.
