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Molecule
2-Methoxy-4-Methylpyridine
CAS: 100848-70-2 · C7H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100848-70-2
- Molecular Formula
- C7H9NO
- Molecular Mass
- 123.16 g/mol
Identifiers
CAS Registry Number
100848-70-2
SMILES
COc1cc(C)ccn1
InChI Key
HGRXBKDKSYDWLD-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO/c1-6-3-4-8-7(5-6)9-2/h3-5H,1-2H3
Names and Synonyms
- 2-Methoxy-4-Methylpyridine Synonym
- Pyridine, 2-methoxy-4-methyl- Synonym
- 2-Methoxy-4-methylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.16 g/mol | CAS Common Chemistry |
| 123.15499999999999 g/mol | RDKit | |
| 123.155 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC(=CC1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO/c1-6-3-4-8-7(5-6)9-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HGRXBKDKSYDWLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136 °C | CAS Common Chemistry |
| Name | 2-Methoxy-4-methylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.12 Ų | RDKit |
| 21.59 Ų | chempirical lib | |
| LogP | 1.39862 | RDKit |
| 1.3986 | RDKit | |
| Molar Refractivity | 35.526 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 123.068413908 g/mol | RDKit |
| Boiling Point | 67 °C @ 21 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 123.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO.
