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4,5-Dichloro-2-Phenyl-3(2H)-Pyridazinone
CAS: 1698-53-9 | C10H6Cl2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1698-53-9
Molecular Formula:
C10H6Cl2N2O
Molecular Mass:
241.08 g/mol
Names and Synonyms:
4,5-Dichloro-2-Phenyl-3(2H)-Pyridazinone
3(2H)-Pyridazinone, 4,5-dichloro-2-phenyl-
4,5-Dichloro-2-phenyl-3(2H)-pyridazinone
1-Phenyl-4,5-dichloro-6-pyridazinone
1-Phenyl-4,5-dichloro-6-pyridazone
4,5-Dichloro-1-phenyl-6-pyridazone
4,5-Dichloro-1-phenylpyridazin-6(1H)-one
2-Phenyl-4,5-dichloro-3-pyridazinone
4,5-Dichloro-2-phenylpyridazin-3-one
4,5-Dichloro-1-phenylpyridazin-6-one
2-Phenyl-4,5-dichloro-3(2H)-pyridazinone
NSC 224369
NSC 642642
Identifiers:
SMILES:
O=c1c(Cl)c(Cl)cnn1-c1ccccc1
InChI:
InChI=1S/C10H6Cl2N2O/c11-8-6-13-14(10(15)9(8)12)7-4-2-1-3-5-7/h1-6H
Key Properties
Melting Point
164 °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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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 |
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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 | 241.08 g/mol | CAS Common Chemistry |
| 241.07700000000006 g/mol | RDKit | |
| 239.985718172 g/mol | RDKit | |
| Canonical SMILES | O=C1C(Cl)=C(Cl)C=NN1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6Cl2N2O/c11-8-6-13-14(10(15)9(8)12)7-4-2-1-3-5-7/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=VKWCOHVAHQOJGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164 °C | CAS Common Chemistry |
| Name | 4,5-Dichloro-2-phenyl-3(2H)-pyridazinone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 2.5393 | RDKit |
| Molar Refractivity | 59.85400000000002 | RDKit |
