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Molecule
2,6-Pyridinedimethanol
CAS: 1195-59-1 · C7H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1195-59-1
- Molecular Formula
- C7H9NO2
- Molecular Mass
- 139.15 g/mol
Identifiers
CAS Registry Number
1195-59-1
SMILES
OCc1cccc(CO)n1
InChI Key
WWFMINHWJYHXHF-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO2/c9-4-6-2-1-3-7(5-10)8-6/h1-3,9-10H,4-5H2
Names and Synonyms
- 2,6-Pyridinedimethanol Systematic Name
- 2,6-Pyridinedimethanol Synonym
- 2,6-Bis(hydroxymethyl)pyridine Synonym
- Pyridyl-2,6-dimethanol Synonym
- NSC 16571 Synonym
- (Pyridine-2,6-diyl)bismethanol Synonym
- [6-(Hydroxymethyl)pyridin-2-yl]methanol 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 | |
| Canonical SMILES | OCC=1N=C(C=CC1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2/c9-4-6-2-1-3-7(5-10)8-6/h1-3,9-10H,4-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WWFMINHWJYHXHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-115 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 2,6-Pyridinedimethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.35 Ų | RDKit |
| 52.82 Ų | chempirical lib | |
| LogP | 0.06619999999999998 | RDKit |
| 0.0662 | RDKit | |
| Molar Refractivity | 36.0826 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
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MW = 139.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO2.
