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3,5-Dichloro-4(1H)-Pyridinone
CAS: 17228-70-5 | C5H3Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17228-70-5
Molecular Formula:
C5H3Cl2NO
Molecular Mass:
163.99 g/mol
Names and Synonyms:
3,5-Dichloro-4(1H)-Pyridinone
4(1H)-Pyridinone, 3,5-dichloro-
4(1H)-Pyridone, 3,5-dichloro-
3,5-Dichloro-4(1H)-pyridinone
3,5-Dichloro-4-pyridinone
3,5-Dichloro-1H-pyridin-4-one
3,5-Dichloro-1,4-dihydropyridin-4-one
3,5-Dichloro-4-hydroxypyridine
Identifiers:
SMILES:
O=c1c(Cl)c[nH]cc1Cl
InChI:
InChI=1S/C5H3Cl2NO/c6-3-1-8-2-4(7)5(3)9/h1-2H,(H,8,9)
Key Properties
Melting Point
>340 °C
CAS Common Chemistry
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 | 163.99 g/mol | CAS Common Chemistry |
| 163.99099999999999 g/mol | RDKit | |
| 162.959169076 g/mol | RDKit | |
| Canonical SMILES | O=C1C(Cl)=CNC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5H3Cl2NO/c6-3-1-8-2-4(7)5(3)9/h1-2H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=YKCQWIYRLMNGMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >340 °C | CAS Common Chemistry |
| Name | 3,5-Dichloro-4(1H)-pyridinone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 1.6816999999999998 | RDKit |
| Molar Refractivity | 37.0827 | RDKit |
