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Molecule
4,5-Dichloro-2-Methyl-3(2H)-Pyridazinone
CAS: 933-76-6 · C5H4Cl2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 933-76-6
- Molecular Formula
- C5H4Cl2N2O
- Molecular Mass
- 179.01 g/mol
Identifiers
CAS Registry Number
933-76-6
SMILES
Cn1ncc(Cl)c(Cl)c1=O
InChI Key
ACKBTCUMGAHRIE-UHFFFAOYSA-N
InChI
InChI=1S/C5H4Cl2N2O/c1-9-5(10)4(7)3(6)2-8-9/h2H,1H3
Names and Synonyms
- 4,5-Dichloro-2-Methyl-3(2H)-Pyridazinone Synonym
- 3(2H)-Pyridazinone, 4,5-dichloro-2-methyl- Synonym
- 4,5-Dichloro-2-methyl-3(2H)-pyridazinone Synonym
- 2-Methyl-4,5-dichloro-3-pyridazinone Synonym
- 2-Methyl-4,5-dichloro-3(2H)-pyridazinone Synonym
- 4,5-Dichloro-2-methyl-2H-pyridazin-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.01 g/mol | CAS Common Chemistry |
| 179.006 g/mol | RDKit | |
| 179.0 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C(Cl)=C(Cl)C=NN1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H4Cl2N2O/c1-9-5(10)4(7)3(6)2-8-9/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ACKBTCUMGAHRIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90-91 °C | CAS Common Chemistry |
| Name | 4,5-Dichloro-2-methyl-3(2H)-pyridazinone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 1.0871 | RDKit |
| 1.12 | chempirical lib | |
| Molar Refractivity | 39.498000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 177.970068108 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 179.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4Cl2N2O.
