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Bromine Dioxide
CAS: 21255-83-4 | BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21255-83-4
Molecular Formula:
BrO2
Molecular Weight:
111.90199999999999 g/mol
Names and Synonyms:
Bromine Dioxide
Bromine oxide (BrO2)
Bromine dioxide
Bromium dioxide radical
Identifiers:
SMILES:
[O][Br+][O-]
InChI:
InChI=1S/BrO2/c2-1-3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 111.90199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.90816634000001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 3 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 42.959999999999994 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.3078 | RDKit |
| molecular_mass | 111.90 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Bromine_dioxide None | Legacy Database |
| cas-canonical-smile | O=Br=O None | Legacy Database |
| cas-inchi | InChI=1S/BrO2/c2-1-3 None | Legacy Database |
| cas-inchi-key | InChIKey=SISAYUDTHCIGLM-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Bromine oxide (BrO2) None | Legacy Database |
| wikipedia-name | Bromine dioxide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 0.6865 | RDKit |
