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Molecule
Barium Zirconate
CAS: 12009-21-1 · BaOZr
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 12009-21-1
- Molecular Formula
- BaOZr
- Molecular Mass
- 244.55 g/mol
Identifiers
CAS Registry Number
12009-21-1
SMILES
[Ba].[O].[Zr]
InChI Key
NCPADDQIPPXTLW-UHFFFAOYSA-N
InChI
InChI=1S/Ba.O.Zr
Names and Synonyms
- Barium Zirconate Common Name
- Barium zirconium oxide (BaZrO3) Synonym
- Zirconate (ZrO32-), barium (1:1) Synonym
- Barium zirconate Synonym
- Barium zirconium trioxide Synonym
- Barium zirconate (BaZrO3) Synonym
- Zirconium barium oxide Synonym
- BZ 03 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.55 g/mol | CAS Common Chemistry |
| 244.551 g/mol | RDKit | |
| 252.614 g/mol | chempirical lib | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.07 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [O].[Zr].[Ba] | CAS Common Chemistry |
| InChI | InChI=1S/Ba.O.Zr | CAS Common Chemistry |
| InChI Key | InChIKey=NCPADDQIPPXTLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Barium zirconate | CAS Common Chemistry |
| Heavy Atom Count | 3 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 28.5 Ų | RDKit |
| LogP | -0.5021 | RDKit |
| Molar Refractivity | 6.440499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 243.80486622 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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20
0 ppm
| 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.
External Resources
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Quick conversion
MW = 244.55 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
