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Molecule
Zirconate (Zro32-), Lithium (1:2)
CAS: 12031-83-3 · Li2O3Zr
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12031-83-3
- Molecular Formula
- Li2O3Zr
- Molecular Mass
- 153.10 g/mol
Identifiers
CAS Registry Number
12031-83-3
SMILES
[Li+].[Li+].[O].[O].[O].[Zr-2]
InChI Key
DBPXPWJAAPLQJM-UHFFFAOYSA-N
InChI
InChI=1S/2Li.3O.Zr/q2*+1;;;;-2
Names and Synonyms
- Zirconate (Zro32-), Lithium (1:2) Systematic Name
- Zirconate (ZrO32-), lithium (1:2) Synonym
- Lithium zirconium oxide (Li2ZrO3) Synonym
- Zirconate (ZrO32-), dilithium Synonym
- Lithium zirconate(IV) (Li2ZrO3) Synonym
- Zirconium lithium oxide (Li2ZrO3) Synonym
- Lithium zirconate (Li2ZrO3) Synonym
- Dilithium zirconium trioxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.10 g/mol | CAS Common Chemistry |
| 153.103 g/mol | RDKit | |
| 165.199 g/mol | chempirical lib | |
| Canonical SMILES | [Li+].O=[Zr-2](=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/2Li.3O.Zr/q2*+1;;;;-2 | CAS Common Chemistry |
| InChI Key | InChIKey=DBPXPWJAAPLQJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 720 °C | CAS Common Chemistry |
| Name | Zirconate (ZrO32-), lithium (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 85.5 Ų | RDKit |
| LogP | -6.350900000000001 | RDKit |
| -6.3509 | RDKit | |
| Molar Refractivity | 2.0595 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 151.92145736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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
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MW = 153.10 g/mol. Edit any field — others recompute live.
