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Pyridine, 3,5-Dibromo-, 1-Oxide
CAS: 2402-99-5 | C5H3Br2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2402-99-5
Molecular Formula:
C5H3Br2NO
Molecular Mass:
252.89 g/mol
Names and Synonyms:
Pyridine, 3,5-Dibromo-, 1-Oxide
Pyridine, 3,5-dibromo-, 1-oxide
3,5-Dibromopyridine 1-oxide
3,5-Dibromopyridine N-oxide
3,5-Dibromo-1-oxidopyridin-1-ium
3,5-Dibromopyridin-1-ium-1-olate
Identifiers:
SMILES:
[O-][n+]1cc(Br)cc(Br)c1
InChI:
InChI=1S/C5H3Br2NO/c6-4-1-5(7)3-8(9)2-4/h1-3H
Key Properties
Melting Point
143.5-144.5 °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 | 252.89 g/mol | CAS Common Chemistry |
| 252.893 g/mol | RDKit | |
| 250.858137916 g/mol | RDKit | |
| Canonical SMILES | O=N=1C=C(Br)C=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3Br2NO/c6-4-1-5(7)3-8(9)2-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=QBUQQUOGXPOBAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143.5-144.5 °C | CAS Common Chemistry |
| Name | Pyridine, 3,5-dibromo-, 1-oxide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.939999999999998 Ų | RDKit |
| LogP | 1.8450000000000002 | RDKit |
| Molar Refractivity | 40.80200000000001 | RDKit |
