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Pyridine, 3-Bromo-, 1-Oxide
CAS: 2402-97-3 | C5H4BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2402-97-3
Molecular Formula:
C5H4BrNO
Molecular Mass:
174.00 g/mol
Names and Synonyms:
Pyridine, 3-Bromo-, 1-Oxide
3-Bromopyridine oxide
3-Bromo-1-oxidopyridin-1-ium
3-Bromopyridin-1-ium-1-olate
Pyridine, 3-bromo-, 1-oxide
3-Bromopyridine N-oxide
3-Bromopyridine 1-oxide
Identifiers:
SMILES:
[O-][n+]1cccc(Br)c1
InChI:
InChI=1S/C5H4BrNO/c6-5-2-1-3-7(8)4-5/h1-4H
Key Properties
Boiling Point
122-125 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
110-112 °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 | 174.00 g/mol | CAS Common Chemistry |
| 173.997 g/mol | RDKit | |
| 172.947625848 g/mol | RDKit | |
| Boiling Point | 122-125 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BrNO/c6-5-2-1-3-7(8)4-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=YUIBFWHMRBJHNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-112 °C | CAS Common Chemistry |
| Name | Pyridine, 3-bromo-, 1-oxide | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.0825 | RDKit |
| Molar Refractivity | 33.102000000000004 | RDKit |
