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2-Methoxypyridine
CAS: 1628-89-3 | C6H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1628-89-3
Molecular Formula:
C6H7NO
Molecular Weight:
109.12799999999999 g/mol
Names and Synonyms:
2-Methoxypyridine
2-Methoxypyridine
Pyridine, 2-methoxy-
Identifiers:
SMILES:
COc1ccccn1
InChI:
InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 109.12799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 109.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 22.12 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0901999999999998 | RDKit |
| molecular_mass | 109.13 g/mol | Legacy Database |
| density | 1.04 g/cm³ | Legacy Database |
| cas-boiling-point | 142 °C None | Legacy Database |
| cas-canonical-smile | N=1C=CC=CC1OC None | Legacy Database |
| cas-density | 1.041 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IWTFOFMTUOBLHG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Methoxypyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.78899999999999 | RDKit |
