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6-Methoxy-2-Pyridinecarboxaldehyde
CAS: 54221-96-4 | C7H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54221-96-4
Molecular Formula:
C7H7NO2
Molecular Weight:
137.13799999999998 g/mol
Names and Synonyms:
6-Methoxy-2-Pyridinecarboxaldehyde
6-Methoxypicolinaldehyde
2-Methoxy-6-pyridinecarboxaldehyde
6-Methoxypyridin-2-carboxaldehyde
6-Methoxypyridine-2-carboxaldehyde
2-Formyl-6-methoxypyridine
6-Methoxypyridine-2-carbaldehyde
6-Methoxy-2-pyridinecarboxaldehyde
2-Pyridinecarboxaldehyde, 6-methoxy-
Identifiers:
SMILES:
COc1cccc(C=O)n1
InChI:
InChI=1S/C7H7NO2/c1-10-7-4-2-3-6(5-9)8-7/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 | 137.13799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 39.19 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9026999999999998 | RDKit |
| molecular_mass | 137.14 g/mol | Legacy Database |
| cas-boiling-point | 103-104 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | O=CC1=NC(OC)=CC=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H7NO2/c1-10-7-4-2-3-6(5-9)8-7/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YDNWTNODZDSPNZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 6-Methoxy-2-pyridinecarboxaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.1765 | RDKit |
