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4,5-Dichloro-3(2H)-Pyridazinone
CAS: 932-22-9 | C4H2Cl2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
932-22-9
Molecular Formula:
C4H2Cl2N2O
Molecular Mass:
164.98 g/mol
Names and Synonyms:
4,5-Dichloro-3(2H)-Pyridazinone
3(2H)-Pyridazinone, 4,5-dichloro-
4,5-Dichloro-3(2H)-pyridazinone
4,5-Dichloro-3(2H)-pyridazone
4,5-Dichloro-6-pyridazone
4,5-Dichloro-6-oxo-1H-pyridazine
4,5-Dichloro-2H-pyridazin-3-one
4,5-Dichloro-3-hydroxypyridazine
NSC 16127
NSC 17182
NSC 240022
3-Hydroxy-4,5-dichloropyridazine
4,5-Dichloropyridazin-3-ol
4,5-Dichloro-1H-pyridazin-6-one
4,5-Dichloropyridazin-3-one
Identifiers:
SMILES:
Oc1nncc(Cl)c1Cl
InChI:
InChI=1S/C4H2Cl2N2O/c5-2-1-7-8-4(9)3(2)6/h1H,(H,8,9)
Key Properties
Melting Point
202 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.98 g/mol | CAS Common Chemistry |
| 164.97899999999998 g/mol | RDKit | |
| 163.954418044 g/mol | RDKit | |
| Canonical SMILES | O=C1NN=CC(Cl)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C4H2Cl2N2O/c5-2-1-7-8-4(9)3(2)6/h1H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=VJWXIRQLLGYIDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202 °C | CAS Common Chemistry |
| Name | 4,5-Dichloro-3(2H)-pyridazinone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| LogP | 1.4889999999999999 | RDKit |
| Molar Refractivity | 33.716800000000006 | RDKit |
