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Molecule
Barium Peroxide
CAS: 1304-29-6 · BaO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1304-29-6
- Molecular Formula
- BaO2
- Molecular Mass
- 169.33 g/mol
Identifiers
CAS Registry Number
1304-29-6
SMILES
[Ba+2].[O-][O-]
InChI Key
ZJRXSAYFZMGQFP-UHFFFAOYSA-N
InChI
InChI=1S/Ba.O2/c;1-2/q+2;-2
Names and Synonyms
- Barium Peroxide Common Name
- Barium peroxide (Ba(O2)) Synonym
- Barium peroxide Synonym
- Barium oxide (BaO2) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.33 g/mol | CAS Common Chemistry |
| 169.89507644 g/mol | RDKit | |
| 169.326 g/mol | RDKit | |
| 173.357 g/mol | chempirical lib | |
| Density | 4.96 g/cm³ | CAS Common Chemistry |
| 4.96 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Barium_peroxide | CAS Common Chemistry |
| Canonical SMILES | O1O[Ba]1 | CAS Common Chemistry |
| InChI | InChI=1S/Ba.O2/c;1-2/q+2;-2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJRXSAYFZMGQFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 450 °C | CAS Common Chemistry |
| Name | Barium peroxide | CAS Common Chemistry |
| Heavy Atom Count | 3 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.12 Ų | RDKit |
| LogP | -2.7588 | RDKit |
| Molar Refractivity | 5.754 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 169.326 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 |
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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 = 169.33 g/mol; density = 4.960 g/mL. Edit any field — others recompute live.
