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6-Methoxy-3-Pyridinecarboxaldehyde
CAS: 65873-72-5 | C7H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65873-72-5
Molecular Formula:
C7H7NO2
Molecular Mass:
137.14 g/mol
Names and Synonyms:
6-Methoxy-3-Pyridinecarboxaldehyde
3-Pyridinecarboxaldehyde, 6-methoxy-
6-Methoxy-3-pyridinecarboxaldehyde
6-Methoxynicotinaldehyde
6-Methoxypyridin-3-carboxaldehyde
2-Methoxypyridine-5-carboxaldehyde
5-Formyl-2-methoxypyridine
3-Formyl-6-methoxypyridine
Identifiers:
SMILES:
COc1ccc(C=O)cn1
InChI:
InChI=1S/C7H7NO2/c1-10-7-3-2-6(5-9)4-8-7/h2-5H,1H3
Key Properties
Boiling Point
65-70 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
48-49 °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 | 137.14 g/mol | CAS Common Chemistry |
| 137.13799999999998 g/mol | RDKit | |
| 137.047678464 g/mol | RDKit | |
| Boiling Point | 65-70 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CN=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2/c1-10-7-3-2-6(5-9)4-8-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CTAIEPPAOULMFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48-49 °C | CAS Common Chemistry |
| Name | 6-Methoxy-3-pyridinecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| LogP | 0.9026999999999998 | RDKit |
| Molar Refractivity | 36.1765 | RDKit |
