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Molecule
3,6-Dichloro-4-Methylpyridazine
CAS: 19064-64-3 · C5H4Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19064-64-3
- Molecular Formula
- C5H4Cl2N2
- Molecular Mass
- 163.01 g/mol
Identifiers
CAS Registry Number
19064-64-3
SMILES
Cc1cc(Cl)nnc1Cl
InChI Key
ROYHWGZNGMXQEU-UHFFFAOYSA-N
InChI
InChI=1S/C5H4Cl2N2/c1-3-2-4(6)8-9-5(3)7/h2H,1H3
Names and Synonyms
- 3,6-Dichloro-4-Methylpyridazine Systematic Name
- Pyridazine, 3,6-dichloro-4-methyl- Synonym
- 3,6-Dichloro-4-methylpyridazine Synonym
- NSC 66367 Synonym
- 4-Methyl-3,6-dichloropyridazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.01 g/mol | CAS Common Chemistry |
| 163.007 g/mol | RDKit | |
| 163.001 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NN=C(Cl)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H4Cl2N2/c1-3-2-4(6)8-9-5(3)7/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ROYHWGZNGMXQEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86.5-97 °C | CAS Common Chemistry |
| Name | 3,6-Dichloro-4-methylpyridazine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 2.09182 | RDKit |
| 2.0918 | RDKit | |
| Molar Refractivity | 36.78900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 161.975153488 g/mol | RDKit |
| Boiling Point | 149-151 °C @ 21 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 163.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4Cl2N2.
