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Molecule
4-Methoxypyridine
CAS: 620-08-6 · C6H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 620-08-6
- Molecular Formula
- C6H7NO
- Molecular Mass
- 109.13 g/mol
Identifiers
CAS Registry Number
620-08-6
SMILES
COc1ccncc1
InChI Key
XQABVLBGNWBWIV-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO/c1-8-6-2-4-7-5-3-6/h2-5H,1H3
Names and Synonyms
- 4-Methoxypyridine Synonym
- Pyridine, 4-methoxy- Synonym
- 4-Methoxypyridine Synonym
- γ-Methoxypyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.13 g/mol | CAS Common Chemistry |
| 109.12799999999999 g/mol | RDKit | |
| 109.128 g/mol | RDKit | |
| Boiling Point | 190 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC(OC)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO/c1-8-6-2-4-7-5-3-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XQABVLBGNWBWIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 4 °C | CAS Common Chemistry |
| Name | 4-Methoxypyridine | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.0901999999999998 | RDKit |
| 1.0902 | RDKit | |
| Molar Refractivity | 30.78899999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 109.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 109.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO.
