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Molecule
Pyridine, 2-Bromo-, 1-Oxide, Hydrochloride (1:1)
CAS: 80866-91-7 · C5H5BrClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80866-91-7
- Molecular Formula
- C5H5BrClNO
- Molecular Mass
- 210.46 g/mol
Identifiers
CAS Registry Number
80866-91-7
SMILES
Cl.[O-][n+]1ccccc1Br
InChI Key
FRYPQGMFDZBQEW-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BrNO.ClH/c6-5-3-1-2-4-7(5)8;/h1-4H;1H
Names and Synonyms
- Pyridine, 2-Bromo-, 1-Oxide, Hydrochloride (1:1) Synonym
- Pyridine, 2-bromo-, 1-oxide, hydrochloride (1:1) Synonym
- Pyridine, 2-bromo-, 1-oxide, hydrochloride Synonym
- Pyridine, 2-bromo-, 1-oxide, compd. with hydrochloric acid Synonym
- 2-Bromopyridine N-oxide hydrochloride Synonym
- 2-Bromopyridine 1-oxide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.46 g/mol | CAS Common Chemistry |
| 210.45799999999997 g/mol | RDKit | |
| 210.458 g/mol | RDKit | |
| 210.455 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=N=1C=CC=CC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BrNO.ClH/c6-5-3-1-2-4-7(5)8;/h1-4H;1H | CAS Common Chemistry |
| InChI Key | InChIKey=FRYPQGMFDZBQEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-136 °C | CAS Common Chemistry |
| Name | Pyridine, 2-bromo-, 1-oxide, hydrochloride (1:1) | 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 |
| 26.94 Ų | RDKit | |
| LogP | 1.5043 | RDKit |
| Molar Refractivity | 40.350000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 208.92430356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 210.46 g/mol. Edit any field — others recompute live.
