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4,6-Dichloro-2-Pyridinamine
CAS: 116632-24-7 | C5H4Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116632-24-7
Molecular Formula:
C5H4Cl2N2
Molecular Mass:
163.01 g/mol
Names and Synonyms:
4,6-Dichloro-2-Pyridinamine
2-Pyridinamine, 4,6-dichloro-
Pyridine, 2-amino-4,6-dichloro-
4,6-Dichloro-2-pyridinamine
2-Amino-4,6-dichloropyridine
4,6-Dichloropyridin-2-amine
(4,6-Dichloropyridin-2-yl)amine
Identifiers:
SMILES:
Nc1cc(Cl)cc(Cl)n1
InChI:
InChI=1S/C5H4Cl2N2/c6-3-1-4(7)9-5(8)2-3/h1-2H,(H2,8,9)
Key Properties
Melting Point
112.5 °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 | 163.01 g/mol | CAS Common Chemistry |
| 163.007 g/mol | RDKit | |
| 161.975153488 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C(N)C=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4Cl2N2/c6-3-1-4(7)9-5(8)2-3/h1-2H,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=AGJMDETXSYICGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112.5 °C | CAS Common Chemistry |
| Name | 4,6-Dichloro-2-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| LogP | 1.9706 | RDKit |
| Molar Refractivity | 38.6694 | RDKit |
