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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
Names and Synonyms:
4,5-Dichloro-2-Methyl-3(2H)-Pyridazinone
3(2H)-Pyridazinone, 4,5-dichloro-2-methyl-
4,5-Dichloro-2-methyl-3(2H)-pyridazinone
2-Methyl-4,5-dichloro-3-pyridazinone
2-Methyl-4,5-dichloro-3(2H)-pyridazinone
4,5-Dichloro-2-methyl-2H-pyridazin-3-one
Identifiers:
SMILES:
Cn1ncc(Cl)c(Cl)c1=O
InChI:
InChI=1S/C5H4Cl2N2O/c1-9-5(10)4(7)3(6)2-8-9/h2H,1H3
Key Properties
Melting Point
90-91 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
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 |
|---|
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 | 179.01 g/mol | CAS Common Chemistry |
| 179.006 g/mol | RDKit | |
| 177.970068108 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 39.498000000000005 | RDKit |
