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Molecule
4,6-Dichloro-2-Pyridinamine
CAS: 116632-24-7 · C5H4Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 116632-24-7
- Molecular Formula
- C5H4Cl2N2
- Molecular Mass
- 163.01 g/mol
Identifiers
CAS Registry Number
116632-24-7
SMILES
Nc1cc(Cl)cc(Cl)n1
InChI Key
AGJMDETXSYICGZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H4Cl2N2/c6-3-1-4(7)9-5(8)2-3/h1-2H,(H2,8,9)
Names and Synonyms
- 4,6-Dichloro-2-Pyridinamine Systematic Name
- 2-Pyridinamine, 4,6-dichloro- Synonym
- Pyridine, 2-amino-4,6-dichloro- Synonym
- 4,6-Dichloro-2-pyridinamine Synonym
- 2-Amino-4,6-dichloropyridine Synonym
- 4,6-Dichloropyridin-2-amine Synonym
- (4,6-Dichloropyridin-2-yl)amine 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 | 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 |
| 38.38 Ų | chempirical lib | |
| LogP | 1.9706 | RDKit |
| Molar Refractivity | 38.6694 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 161.975153488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
