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Pyridine, 2-Bromo-, 1-Oxide, Hydrochloride (1:1)
CAS: 80866-91-7 | C5H5BrClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80866-91-7
Molecular Formula:
C5H5BrClNO
Molecular Mass:
210.46 g/mol
Names and Synonyms:
Pyridine, 2-Bromo-, 1-Oxide, Hydrochloride (1:1)
Pyridine, 2-bromo-, 1-oxide, hydrochloride (1:1)
Pyridine, 2-bromo-, 1-oxide, hydrochloride
Pyridine, 2-bromo-, 1-oxide, compd. with hydrochloric acid
2-Bromopyridine N-oxide hydrochloride
2-Bromopyridine 1-oxide hydrochloride
Identifiers:
SMILES:
Cl.[O-][n+]1ccccc1Br
InChI:
InChI=1S/C5H4BrNO.ClH/c6-5-3-1-2-4-7(5)8;/h1-4H;1H
Key Properties
Melting Point
135-136 °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 | 210.46 g/mol | CAS Common Chemistry |
| 210.45799999999997 g/mol | RDKit | |
| 208.92430356 g/mol | RDKit | |
| 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 |
| LogP | 1.5043 | RDKit |
| Molar Refractivity | 40.350000000000016 | RDKit |
