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Molecule
2-Chloro-4-Pyridinol
CAS: 17368-12-6 · C5H4ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17368-12-6
- Molecular Formula
- C5H4ClNO
- Molecular Mass
- 129.55 g/mol
Identifiers
CAS Registry Number
17368-12-6
SMILES
Oc1ccnc(Cl)c1
InChI Key
VBEHFOMFHUQAOW-UHFFFAOYSA-N
InChI
InChI=1S/C5H4ClNO/c6-5-3-4(8)1-2-7-5/h1-3H,(H,7,8)
Names and Synonyms
- 2-Chloro-4-Pyridinol Synonym
- 4-Pyridinol, 2-chloro- Synonym
- 2-Chloro-4-pyridinol Synonym
- 2-Chloro-4-hydroxypyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.55 g/mol | CAS Common Chemistry |
| 129.54600000000002 g/mol | RDKit | |
| 129.546 g/mol | RDKit | |
| 129.543 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=CC(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4ClNO/c6-5-3-4(8)1-2-7-5/h1-3H,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=VBEHFOMFHUQAOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-4-pyridinol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.4405999999999999 | RDKit |
| 1.4406 | RDKit | |
| Molar Refractivity | 30.9118 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 128.998141428 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 129.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4ClNO.
