Back to Search
Molecule
2,6-Dimethoxypyridine
CAS: 6231-18-1 · C7H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6231-18-1
- Molecular Formula
- C7H9NO2
- Molecular Mass
- 139.15 g/mol
Identifiers
CAS Registry Number
6231-18-1
SMILES
COc1cccc(OC)n1
InChI Key
IBTGEEMBZJBBSH-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO2/c1-9-6-4-3-5-7(8-6)10-2/h3-5H,1-2H3
Names and Synonyms
- 2,6-Dimethoxypyridine Synonym
- Pyridine, 2,6-dimethoxy- Synonym
- 2,6-Dimethoxypyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.15 g/mol | CAS Common Chemistry |
| 139.15399999999997 g/mol | RDKit | |
| 139.154 g/mol | RDKit | |
| Boiling Point | 179 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C(OC)=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2/c1-9-6-4-3-5-7(8-6)10-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IBTGEEMBZJBBSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Dimethoxypyridine | 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 | 31.35 Ų | RDKit |
| 30.82 Ų | chempirical lib | |
| LogP | 1.0987999999999998 | RDKit |
| 1.0988 | RDKit | |
| Molar Refractivity | 37.34100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 139.063328528 g/mol | RDKit |
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
Convert
Quick conversion
MW = 139.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO2.
