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Molecule
2-Pyridinemethanol, 3-Hydroxy-, Hydrochloride (1:1)
CAS: 14173-30-9 · C6H8ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14173-30-9
- Molecular Formula
- C6H8ClNO2
- Molecular Mass
- 161.59 g/mol
Identifiers
CAS Registry Number
14173-30-9
SMILES
Cl.OCc1ncccc1O
InChI Key
SKVRYQUMKJQZFN-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO2.ClH/c8-4-5-6(9)2-1-3-7-5;/h1-3,8-9H,4H2;1H
Names and Synonyms
- 2-Pyridinemethanol, 3-Hydroxy-, Hydrochloride (1:1) Systematic Name
- 2-Pyridinemethanol, 3-hydroxy-, hydrochloride (1:1) Synonym
- 2-Pyridinemethanol, 3-hydroxy-, hydrochloride Synonym
- 2-(Hydroxymethyl)-3-hydroxypyridine hydrochloride Synonym
- 3-Hydroxy-2-pyridinemethanol hydrochloride Synonym
- 3-Hydroxy-2-(hydroxymethyl)pyridine hydrochloride Synonym
- 2-(Hydroxymethyl)pyridin-3-ol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.59 g/mol | CAS Common Chemistry |
| 161.58800000000002 g/mol | RDKit | |
| 161.588 g/mol | RDKit | |
| 161.585 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC1=CC=CN=C1CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO2.ClH/c8-4-5-6(9)2-1-3-7-5;/h1-3,8-9H,4H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=SKVRYQUMKJQZFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206 °C | CAS Common Chemistry |
| Name | 2-Pyridinemethanol, 3-hydroxy-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.35000000000001 Ų | RDKit |
| 53.35 Ų | RDKit | |
| 52.82 Ų | chempirical lib | |
| LogP | 0.7013 | RDKit |
| Molar Refractivity | 39.072600000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 161.024356176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 161.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8ClNO2.
