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Molecule
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
Identifiers
CAS Registry Number
59886-90-7
SMILES
Cc1c(Cl)cc[n+]([O-])c1C
InChI Key
MCUYHRNUDDANSO-UHFFFAOYSA-N
InChI
InChI=1S/C7H8ClNO/c1-5-6(2)9(10)4-3-7(5)8/h3-4H,1-2H3
Names and Synonyms
- 4-Chloro-2,3-Dimethylpyridine N-Oxide Synonym
- Pyridine, 4-chloro-2,3-dimethyl-, 1-oxide Synonym
- 4-Chloro-2,3-dimethylpyridine 1-oxide Synonym
- 4-Chloro-2,3-dimethylpyridine N-oxide Synonym
- NSC 275262 Synonym
- 2,3-Dimethyl-4-chloropyridineN-oxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.60 g/mol | CAS Common Chemistry |
| 157.6 g/mol | RDKit | |
| 157.597 g/mol | chempirical lib | |
| 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 |
| 26.94 Ų | RDKit | |
| LogP | 1.5902399999999997 | RDKit |
| 1.5902 | RDKit | |
| 1.63 | chempirical lib | |
| Molar Refractivity | 39.88600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 157.029441556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 157.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8ClNO.
