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5-Chloro-2(1H)-Pyridinone
CAS: 4214-79-3 | C5H4ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4214-79-3
Molecular Formula:
C5H4ClNO
Molecular Weight:
129.546 g/mol
Names and Synonyms:
5-Chloro-2(1H)-Pyridinone
3-Chloro-6-hydroxypyridine
5-Chloro-1,2-dihydropyridin-2-one
2-Hydroxy-5-chloropyridine
5-Chloro-1H-2-pyridinone
5-Chloro-2(1H)-pyridone
5-Chloro-2-hydroxypyridine
5-Chloro-2-pyridinol
5-Chloro-2-pyridone
5-Chloro-2(1H)-pyridinone
2-Pyridinol, 5-chloro-
2(1H)-Pyridone, 5-chloro-
2(1H)-Pyridinone, 5-chloro-
Identifiers:
SMILES:
Oc1ccc(Cl)cn1
InChI:
InChI=1S/C5H4ClNO/c6-4-1-2-5(8)7-3-4/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 129.55 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=CC(Cl)=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H4ClNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=SZFUWUOHDRMCKD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 163 °C None | Legacy Database |
| cas-name | 5-Chloro-2(1H)-pyridinone None | Legacy Database |
| LogP | 1.4405999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.546 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.998141428 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.911799999999992 | RDKit |
