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Molecule
3-Amino-6-Chloropyridazine
CAS: 5469-69-2 · C4H4ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5469-69-2
- Molecular Formula
- C4H4ClN3
- Molecular Mass
- 129.55 g/mol
Identifiers
CAS Registry Number
5469-69-2
SMILES
N=c1ccc(Cl)n[nH]1
InChI Key
DTXVKPOKPFWSFF-UHFFFAOYSA-N
InChI
InChI=1S/C4H4ClN3/c5-3-1-2-4(6)8-7-3/h1-2H,(H2,6,8)
Names and Synonyms
- 3-Amino-6-Chloropyridazine Systematic Name
- 3-Pyridazinamine, 6-chloro- Synonym
- Pyridazine, 3-amino-6-chloro- Synonym
- 6-Chloro-3-pyridazinamine Synonym
- 3-Amino-6-chloropyridazine Synonym
- 6-Amino-3-chloropyridazine Synonym
- 6-Chloropyridazin-3-amine Synonym
- NSC 25227 Synonym
- (6-Chloropyridazin-3-yl)amine Synonym
- 6-Chloro-3-aminopyridazine Synonym
- 2-Amino-6-chloro-Pyridazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.55 g/mol | CAS Common Chemistry |
| 129.547 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NN=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4ClN3/c5-3-1-2-4(6)8-7-3/h1-2H,(H2,6,8) | CAS Common Chemistry |
| InChI Key | InChIKey=DTXVKPOKPFWSFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 213-214 °C (decomp) | CAS Common Chemistry |
| Name | 3-Amino-6-chloropyridazine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 0.54257 | RDKit |
| 0.5426 | RDKit | |
| Molar Refractivity | 29.452399999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 129.009374808 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 = 129.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4ClN3.
