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2-Chloro-4-Pyridinol
CAS: 17368-12-6 | C5H4ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17368-12-6
Molecular Formula:
C5H4ClNO
Molecular Mass:
129.55 g/mol
Names and Synonyms:
2-Chloro-4-Pyridinol
4-Pyridinol, 2-chloro-
2-Chloro-4-pyridinol
2-Chloro-4-hydroxypyridine
Identifiers:
SMILES:
Oc1ccnc(Cl)c1
InChI:
InChI=1S/C5H4ClNO/c6-5-3-4(8)1-2-7-5/h1-3H,(H,7,8)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.55 g/mol | CAS Common Chemistry |
| 129.54600000000002 g/mol | RDKit | |
| 128.998141428 g/mol | RDKit | |
| 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 |
| LogP | 1.4405999999999999 | RDKit |
| Molar Refractivity | 30.9118 | RDKit |
