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Molecule
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 Mass
- 137.14 g/mol
Identifiers
CAS Registry Number
54221-96-4
SMILES
COc1cccc(C=O)n1
InChI Key
YDNWTNODZDSPNZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2/c1-10-7-4-2-3-6(5-9)8-7/h2-5H,1H3
Names and Synonyms
- 6-Methoxy-2-Pyridinecarboxaldehyde Systematic Name
- 2-Pyridinecarboxaldehyde, 6-methoxy- Synonym
- 6-Methoxy-2-pyridinecarboxaldehyde Synonym
- 6-Methoxypyridine-2-carbaldehyde Synonym
- 2-Formyl-6-methoxypyridine Synonym
- 6-Methoxypyridine-2-carboxaldehyde Synonym
- 6-Methoxypyridin-2-carboxaldehyde Synonym
- 2-Methoxy-6-pyridinecarboxaldehyde Synonym
- 6-Methoxypicolinaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.14 g/mol | CAS Common Chemistry |
| 137.13799999999998 g/mol | RDKit | |
| 137.138 g/mol | RDKit | |
| Canonical SMILES | O=CC1=NC(OC)=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2/c1-10-7-4-2-3-6(5-9)8-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YDNWTNODZDSPNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Methoxy-2-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 |
| 38.66 Ų | chempirical lib | |
| LogP | 0.9026999999999998 | RDKit |
| 0.9027 | RDKit | |
| Molar Refractivity | 36.1765 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 137.047678464 g/mol | RDKit |
| Boiling Point | 103-104 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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MW = 137.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO2.
