Back to Search
4-Methoxypyridine N-Oxide
CAS: 1122-96-9 | C6H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1122-96-9
Molecular Formula:
C6H7NO2
Molecular Mass:
125.13 g/mol
Names and Synonyms:
4-Methoxypyridine N-Oxide
Pyridine, 4-methoxy-, 1-oxide
4-Methoxypyridine 1-oxide
4-Methoxypyridine N-oxide
4-Methoxypyridine oxide
p-Methoxypyridine N-oxide
NSC 27964
Identifiers:
SMILES:
COc1cc[n+]([O-])cc1
InChI:
InChI=1S/C6H7NO2/c1-9-6-2-4-7(8)5-3-6/h2-5H,1H3
Key Properties
Melting Point
81.5-82.5 °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 | 125.13 g/mol | CAS Common Chemistry |
| 125.12699999999998 g/mol | RDKit | |
| 125.047678464 g/mol | RDKit | |
| Canonical SMILES | O=N1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO2/c1-9-6-2-4-7(8)5-3-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BOFAIBPJCWFJFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81.5-82.5 °C | CAS Common Chemistry |
| Name | 4-Methoxypyridine N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.17 Ų | RDKit |
| LogP | 0.3285999999999999 | RDKit |
| Molar Refractivity | 31.953999999999994 | RDKit |
