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3-Methylpyridine N-Oxide
CAS: 1003-73-2 | C6H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1003-73-2
Molecular Formula:
C6H7NO
Molecular Mass:
109.13 g/mol
Names and Synonyms:
3-Methylpyridine N-Oxide
Pyridine, 3-methyl-, 1-oxide
3-Picoline, 1-oxide
3-Methylpyridine 1-oxide
3-Picoline N-oxide
β-Picoline N-oxide
β-Picoline 1-oxide
β-Picoline oxide
3-Methylpyridine N-oxide
NSC 18254
3-Methylpyridin-1-ium-1-olate
Identifiers:
SMILES:
Cc1ccc[n+]([O-])c1
InChI:
InChI=1S/C6H7NO/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
Key Properties
Boiling Point
148 °C
CAS Common Chemistry
Melting Point
39 °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 | 109.13 g/mol | CAS Common Chemistry |
| 109.128 g/mol | RDKit | |
| 109.052763844 g/mol | RDKit | |
| Boiling Point | 148 °C | CAS Common Chemistry |
| Canonical SMILES | O=N=1C=CC=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO/c1-6-3-2-4-7(8)5-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DMGGLIWGZFZLIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39 °C | CAS Common Chemistry |
| Name | 3-Methylpyridine 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 | 0.62842 | RDKit |
| Molar Refractivity | 30.138999999999992 | RDKit |
