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Bronidox
CAS: 30007-47-7 | C4H6BrNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30007-47-7
Molecular Formula:
C4H6BrNO4
Molecular Mass:
212.00 g/mol
Names and Synonyms:
Bronidox
1,3-Dioxane, 5-bromo-5-nitro-
m-Dioxane, 5-bromo-5-nitro-
5-Bromo-5-nitro-1,3-dioxane
Bronidox
Bronidox L
Microcide I
Identifiers:
SMILES:
O=[N+]([O-])C1(Br)COCOC1
InChI:
InChI=1S/C4H6BrNO4/c5-4(6(7)8)1-9-3-10-2-4/h1-3H2
Key Properties
Melting Point
59 °C
CAS Common Chemistry
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.00 g/mol | CAS Common Chemistry |
| 211.99899999999997 g/mol | RDKit | |
| 210.948019772 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bronidox | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1(Br)COCOC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6BrNO4/c5-4(6(7)8)1-9-3-10-2-4/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XVBRCOKDZVQYAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59 °C | CAS Common Chemistry |
| Name | 5-Bromo-5-nitro-1,3-dioxane | CAS Common Chemistry |
| Bronidox | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.60000000000001 Ų | RDKit |
| LogP | 0.3586 | RDKit |
| Molar Refractivity | 35.42340000000001 | RDKit |
