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Molecule
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
Identifiers
CAS Registry Number
1698-53-9
SMILES
O=c1c(Cl)c(Cl)cnn1-c1ccccc1
InChI Key
VKWCOHVAHQOJGU-UHFFFAOYSA-N
InChI
InChI=1S/C10H6Cl2N2O/c11-8-6-13-14(10(15)9(8)12)7-4-2-1-3-5-7/h1-6H
Names and Synonyms
- 4,5-Dichloro-2-Phenyl-3(2H)-Pyridazinone Systematic Name
- 3(2H)-Pyridazinone, 4,5-dichloro-2-phenyl- Synonym
- 4,5-Dichloro-2-phenyl-3(2H)-pyridazinone Synonym
- 1-Phenyl-4,5-dichloro-6-pyridazinone Synonym
- 1-Phenyl-4,5-dichloro-6-pyridazone Synonym
- 4,5-Dichloro-1-phenyl-6-pyridazone Synonym
- 4,5-Dichloro-1-phenylpyridazin-6(1H)-one Synonym
- 2-Phenyl-4,5-dichloro-3-pyridazinone Synonym
- 4,5-Dichloro-2-phenylpyridazin-3-one Synonym
- 4,5-Dichloro-1-phenylpyridazin-6-one Synonym
- 2-Phenyl-4,5-dichloro-3(2H)-pyridazinone Synonym
- NSC 224369 Synonym
- NSC 642642 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.08 g/mol | CAS Common Chemistry |
| 241.07700000000006 g/mol | RDKit | |
| 241.077 g/mol | RDKit | |
| 241.071 g/mol | chempirical lib | |
| 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 |
| 2 | 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 239.985718172 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 241.08 g/mol. Edit any field — others recompute live.
