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Molecule
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
Identifiers
CAS Registry Number
65873-72-5
SMILES
COc1ccc(C=O)cn1
InChI Key
CTAIEPPAOULMFY-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2/c1-10-7-3-2-6(5-9)4-8-7/h2-5H,1H3
Names and Synonyms
- 6-Methoxy-3-Pyridinecarboxaldehyde Synonym
- 3-Pyridinecarboxaldehyde, 6-methoxy- Synonym
- 6-Methoxy-3-pyridinecarboxaldehyde Synonym
- 6-Methoxynicotinaldehyde Synonym
- 6-Methoxypyridin-3-carboxaldehyde Synonym
- 2-Methoxypyridine-5-carboxaldehyde Synonym
- 5-Formyl-2-methoxypyridine Synonym
- 3-Formyl-6-methoxypyridine 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=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 |
| 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 | 65-70 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
