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Molecule
Dibromine Monoxide
CAS: 21308-80-5 · Br2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21308-80-5
- Molecular Formula
- Br2O
- Molecular Mass
- 175.81 g/mol
Identifiers
CAS Registry Number
21308-80-5
SMILES
BrOBr
InChI Key
HJCMMOODWZOXML-UHFFFAOYSA-N
InChI
InChI=1S/Br2O/c1-3-2
Names and Synonyms
- Dibromine Monoxide Synonym
- Bromine oxide (Br2O) Synonym
- Dibromine monoxide Synonym
- Dibromine monoxide (BrOBr) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.81 g/mol | CAS Common Chemistry |
| 175.807 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dibromine_monoxide | CAS Common Chemistry |
| Canonical SMILES | BrOBr | CAS Common Chemistry |
| InChI | InChI=1S/Br2O/c1-3-2 | CAS Common Chemistry |
| InChI Key | InChIKey=HJCMMOODWZOXML-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bromine oxide (Br2O) | CAS Common Chemistry |
| Heavy Atom Count | 3 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.6228 | RDKit |
| 1.47 | chempirical lib | |
| Molar Refractivity | 18.939 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 173.83158882 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 175.81 g/mol. Edit any field — others recompute live.
