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Molecule
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
Identifiers
CAS Registry Number
932-22-9
SMILES
Oc1nncc(Cl)c1Cl
InChI Key
VJWXIRQLLGYIDI-UHFFFAOYSA-N
InChI
InChI=1S/C4H2Cl2N2O/c5-2-1-7-8-4(9)3(2)6/h1H,(H,8,9)
Names and Synonyms
- 4,5-Dichloro-3(2H)-Pyridazinone Synonym
- 3(2H)-Pyridazinone, 4,5-dichloro- Synonym
- 4,5-Dichloro-3(2H)-pyridazinone Synonym
- 4,5-Dichloro-3(2H)-pyridazone Synonym
- 4,5-Dichloro-6-pyridazone Synonym
- 4,5-Dichloro-6-oxo-1H-pyridazine Synonym
- 4,5-Dichloro-2H-pyridazin-3-one Synonym
- 4,5-Dichloro-3-hydroxypyridazine Synonym
- NSC 16127 Synonym
- NSC 17182 Synonym
- NSC 240022 Synonym
- 3-Hydroxy-4,5-dichloropyridazine Synonym
- 4,5-Dichloropyridazin-3-ol Synonym
- 4,5-Dichloro-1H-pyridazin-6-one Synonym
- 4,5-Dichloropyridazin-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.98 g/mol | CAS Common Chemistry |
| 164.97899999999998 g/mol | RDKit | |
| 164.979 g/mol | RDKit | |
| 164.973 g/mol | chempirical lib | |
| 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 |
| 46.01 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 1.4889999999999999 | RDKit |
| 1.489 | RDKit | |
| Molar Refractivity | 33.716800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 163.954418044 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
External Resources
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MW = 164.98 g/mol. Edit any field — others recompute live.
