Back to Search
2-Chloropyridine N-Oxide
CAS: 2402-95-1 | C5H4ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2402-95-1
Molecular Formula:
C5H4ClNO
Molecular Mass:
129.55 g/mol
Names and Synonyms:
2-Chloropyridine N-Oxide
Pyridine, 2-chloro-, 1-oxide
Pyridine, 2-chloro-, oxide
2-Chloropyridine N-oxide
2-Chloropyridine oxide
2-Chloropyridine 1-oxide
2-Chloro-1-oxidopyridin-1-ium
2-Chloropyridin-1-ium-1-olate
Identifiers:
SMILES:
[O-][n+]1ccccc1Cl
InChI:
InChI=1S/C5H4ClNO/c6-5-3-1-2-4-7(5)8/h1-4H
Key Properties
Melting Point
66-68 °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 | 129.55 g/mol | CAS Common Chemistry |
| 129.546 g/mol | RDKit | |
| 128.998141428 g/mol | RDKit | |
| Canonical SMILES | O=N=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5H4ClNO/c6-5-3-1-2-4-7(5)8/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=WYSRTEVFLQJJDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66-68 °C | CAS Common Chemistry |
| Name | 2-Chloropyridine N-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 | 0.9734000000000002 | RDKit |
| Molar Refractivity | 30.411999999999992 | RDKit |
