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Pyridine, 2-Methyl-, 1-Oxide
CAS: 931-19-1 | C6H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
931-19-1
Molecular Formula:
C6H7NO
Molecular Mass:
109.13 g/mol
Names and Synonyms:
Pyridine, 2-Methyl-, 1-Oxide
Pyridine, 2-methyl-, 1-oxide
2-Picoline, 1-oxide
2-Methylpyridine 1-oxide
α-Picoline N-oxide
2-Methylpyridine N-oxide
α-Picoline 1-oxide
NSC 18253
2-Methyl-1-oxidopyridin-1-ium
2-Methylpyridin-1-ium-1-olate
Identifiers:
SMILES:
Cc1cccc[n+]1[O-]
InChI:
InChI=1S/C6H7NO/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
Key Properties
Boiling Point
123 °C @ Press: 9 Torr
CAS Common Chemistry
Melting Point
48-50 °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 | 123 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO/c1-6-4-2-3-5-7(6)8/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CFZKDDTWZYUZKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48-50 °C | CAS Common Chemistry |
| Name | Pyridine, 2-methyl-, 1-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 |
