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2,6-Dimethylpyridine N-Oxide
CAS: 1073-23-0 | C7H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1073-23-0
Molecular Formula:
C7H9NO
Molecular Mass:
123.16 g/mol
Names and Synonyms:
2,6-Dimethylpyridine N-Oxide
Pyridine, 2,6-dimethyl-, 1-oxide
2,6-Lutidine, 1-oxide
2,6-Dimethylpyridine 1-oxide
2,6-Lutidine N-oxide
2,6-Dimethylpyridine N-oxide
2,6-Lutidine oxide
2,6-Dimethylpyridine oxide
Ivin
NSC 18258
NSC 60738
2,6-Dimethyl-1-oxidopyridin-1-ium
2,6-Dimethylpyridin-1-ium-1-olate
Identifiers:
SMILES:
Cc1cccc(C)[n+]1[O-]
InChI:
InChI=1S/C7H9NO/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3
Key Properties
Boiling Point
115-119 °C
CAS Common Chemistry
Melting Point
95-96 °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 | 123.16 g/mol | CAS Common Chemistry |
| 123.155 g/mol | RDKit | |
| 123.068413908 g/mol | RDKit | |
| Boiling Point | 115-119 °C | CAS Common Chemistry |
| Canonical SMILES | O=N=1C(=CC=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LIDGFHXPUOJZMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-96 °C | CAS Common Chemistry |
| Name | 2,6-Dimethylpyridine N-oxide | 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 | 0.93684 | RDKit |
| Molar Refractivity | 34.876 | RDKit |
