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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 Weight:
129.55 g/mol
Names and Synonyms:
3-Amino-6-Chloropyridazine
2-Amino-6-chloro-Pyridazine
6-Chloro-3-aminopyridazine
(6-Chloropyridazin-3-yl)amine
NSC 25227
6-Chloropyridazin-3-amine
6-Amino-3-chloropyridazine
3-Amino-6-chloropyridazine
6-Chloro-3-pyridazinamine
Pyridazine, 3-amino-6-chloro-
3-Pyridazinamine, 6-chloro-
Identifiers:
SMILES:
N=c1ccc(Cl)n[nH]1
InChI:
InChI=1S/C4H4ClN3/c5-3-1-2-4(6)8-7-3/h1-2H,(H2,6,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 129.55 g/mol | Legacy Database |
| cas-canonical-smile | ClC1=NN=C(N)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H4ClN3/c5-3-1-2-4(6)8-7-3/h1-2H,(H2,6,8) None | Legacy Database |
| cas-inchi-key | InChIKey=DTXVKPOKPFWSFF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 213-214 °C (decomp) None | Legacy Database |
| cas-name | 3-Amino-6-chloropyridazine None | Legacy Database |
| LogP | 0.54257 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.55 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.009374808 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.452399999999997 | RDKit |
