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4-Chloro-2,3-Dimethylpyridine N-Oxide
CAS: 59886-90-7 | C7H8ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59886-90-7
Molecular Formula:
C7H8ClNO
Molecular Mass:
157.60 g/mol
Names and Synonyms:
4-Chloro-2,3-Dimethylpyridine N-Oxide
Pyridine, 4-chloro-2,3-dimethyl-, 1-oxide
4-Chloro-2,3-dimethylpyridine 1-oxide
4-Chloro-2,3-dimethylpyridine N-oxide
NSC 275262
2,3-Dimethyl-4-chloropyridineN-oxide
Identifiers:
SMILES:
Cc1c(Cl)cc[n+]([O-])c1C
InChI:
InChI=1S/C7H8ClNO/c1-5-6(2)9(10)4-3-7(5)8/h3-4H,1-2H3
Key Properties
Melting Point
55 °C @ Solvent: Acetone
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 | 157.60 g/mol | CAS Common Chemistry |
| 157.6 g/mol | RDKit | |
| 157.029441556 g/mol | RDKit | |
| Canonical SMILES | O=N1=CC=C(Cl)C(=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClNO/c1-5-6(2)9(10)4-3-7(5)8/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MCUYHRNUDDANSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | 4-Chloro-2,3-dimethylpyridine N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.5902399999999997 | RDKit |
| Molar Refractivity | 39.88600000000002 | RDKit |
