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Pyridine, 4-Chloro-, 1-Oxide
CAS: 1121-76-2 | C5H4ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1121-76-2
Molecular Formula:
C5H4ClNO
Molecular Weight:
129.54600000000002 g/mol
Names and Synonyms:
Pyridine, 4-Chloro-, 1-Oxide
Pyridine, 4-chloro-, 1-oxide
Pyridine, 4-chloro-, oxide
4-Chloropyridine N-oxide
TH 285N
4-Chloropyridine 1-oxide
4-Chloropyridine oxide
NSC 5074
Identifiers:
SMILES:
[O-][n+]1ccc(Cl)cc1
InChI:
InChI=1S/C5H4ClNO/c6-5-1-3-7(8)4-2-5/h1-4H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.54600000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.998141428 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.939999999999998 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9734000000000002 | RDKit |
| molecular_mass | 129.55 g/mol | Legacy Database |
| cas-canonical-smile | O=N1=CC=C(Cl)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H4ClNO/c6-5-1-3-7(8)4-2-5/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=DPJVRASYWYOFSJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 187-189 °C None | Legacy Database |
| cas-name | Pyridine, 4-chloro-, 1-oxide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.412 | RDKit |
