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Molecule
Aluminum Barium Oxide (Al2Bao4)
CAS: 12004-04-5 · AlBaO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12004-04-5
- Molecular Formula
- AlBaO
- Molecular Mass
- 180.31 g/mol
Identifiers
CAS Registry Number
12004-04-5
SMILES
[Al].[Ba].[O]
InChI Key
RIRRJJDDFCEJDP-UHFFFAOYSA-N
InChI
InChI=1S/Al.Ba.O
Names and Synonyms
- Aluminum Barium Oxide (Al2Bao4) Common Name
- Aluminum barium oxide (Al2BaO4) Synonym
- Aluminum barium oxide (BaAl2O4) Synonym
- Barium aluminate (BaAl2O4) Synonym
- Barium aluminum oxide (BaAl2O4) Synonym
- Barium aluminate (Ba(AlO2)2) Synonym
- Barium metaaluminate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.31 g/mol | CAS Common Chemistry |
| 180.88170044999998 g/mol | RDKit | |
| 180.309 g/mol | RDKit | |
| 187.364 g/mol | chempirical lib | |
| Canonical SMILES | [O].[Al].[Ba] | CAS Common Chemistry |
| InChI | InChI=1S/Al.Ba.O | CAS Common Chemistry |
| InChI Key | InChIKey=RIRRJJDDFCEJDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Aluminum barium oxide (Al2BaO4) | 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 | -0.8804000000000001 | RDKit |
| -0.8804 | RDKit | |
| Molar Refractivity | 12.1945 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 180.309 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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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MW = 180.31 g/mol. Edit any field — others recompute live.
