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Molecule
Pyridine, 3-Bromo-, 1-Oxide
CAS: 2402-97-3 · C5H4BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2402-97-3
- Molecular Formula
- C5H4BrNO
- Molecular Mass
- 174.00 g/mol
Identifiers
CAS Registry Number
2402-97-3
SMILES
[O-][n+]1cccc(Br)c1
InChI Key
YUIBFWHMRBJHNV-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BrNO/c6-5-2-1-3-7(8)4-5/h1-4H
Names and Synonyms
- Pyridine, 3-Bromo-, 1-Oxide Synonym
- 3-Bromopyridine oxide Synonym
- 3-Bromo-1-oxidopyridin-1-ium Synonym
- 3-Bromopyridin-1-ium-1-olate Synonym
- Pyridine, 3-bromo-, 1-oxide Synonym
- 3-Bromopyridine N-oxide Synonym
- 3-Bromopyridine 1-oxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.00 g/mol | CAS Common Chemistry |
| 173.997 g/mol | RDKit | |
| 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 |
| 26.94 Ų | RDKit | |
| LogP | 1.0825 | RDKit |
| 1.05 | chempirical lib | |
| Molar Refractivity | 33.102000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 172.947625848 g/mol | RDKit |
| Boiling Point | 122-125 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 174.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4BrNO.
