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Molecule
2,6-Dichloro-4-Pyridinol
CAS: 17228-74-9 · C5H3Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17228-74-9
- Molecular Formula
- C5H3Cl2NO
- Molecular Mass
- 163.99 g/mol
Identifiers
CAS Registry Number
17228-74-9
SMILES
Oc1cc(Cl)nc(Cl)c1
InChI Key
OSNKDCCXTYRUGA-UHFFFAOYSA-N
InChI
InChI=1S/C5H3Cl2NO/c6-4-1-3(9)2-5(7)8-4/h1-2H,(H,8,9)
Names and Synonyms
- 2,6-Dichloro-4-Pyridinol Synonym
- 4-Pyridinol, 2,6-dichloro- Synonym
- 2,6-Dichloro-4-pyridinol Synonym
- 2,6-Dichloro-4-hydroxypyridine Synonym
- 2,6-Dichloro-1H-pyridin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.99 g/mol | CAS Common Chemistry |
| 163.991 g/mol | RDKit | |
| 163.985 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(Cl)C=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3Cl2NO/c6-4-1-3(9)2-5(7)8-4/h1-2H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=OSNKDCCXTYRUGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196 °C | CAS Common Chemistry |
| Name | 2,6-Dichloro-4-pyridinol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 2.094 | RDKit |
| Molar Refractivity | 35.92180000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.959169076 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 163.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3Cl2NO.
