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Molecule
2-Methoxy-3-Pyridinemethanol
CAS: 112197-16-7 · C7H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112197-16-7
- Molecular Formula
- C7H9NO2
- Molecular Mass
- 139.15 g/mol
Identifiers
CAS Registry Number
112197-16-7
SMILES
COc1ncccc1CO
InChI Key
OFWONXXWLCHTSR-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO2/c1-10-7-6(5-9)3-2-4-8-7/h2-4,9H,5H2,1H3
Names and Synonyms
- 2-Methoxy-3-Pyridinemethanol Synonym
- 3-Pyridinemethanol, 2-methoxy- Synonym
- 2-Methoxy-3-pyridinemethanol Synonym
- 3-Hydroxymethyl-2-methoxypyridine Synonym
- (2-Methoxypyridin-3-yl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.15 g/mol | CAS Common Chemistry |
| 139.154 g/mol | RDKit | |
| Canonical SMILES | OCC1=CC=CN=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2/c1-10-7-6(5-9)3-2-4-8-7/h2-4,9H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OFWONXXWLCHTSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methoxy-3-pyridinemethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.35 Ų | RDKit |
| 41.82 Ų | chempirical lib | |
| LogP | 0.5824999999999998 | RDKit |
| 0.5825 | RDKit | |
| Molar Refractivity | 36.711800000000004 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 |
| Boiling Point | 95 °C @ 3 Torr | CAS Common Chemistry |
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
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 = 139.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO2.
