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Molecule
2,6-Dichloro-3,4-Pyridinediamine
CAS: 101079-63-4 · C5H5Cl2N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 101079-63-4
- Molecular Formula
- C5H5Cl2N3
- Molecular Mass
- 178.02 g/mol
Identifiers
CAS Registry Number
101079-63-4
SMILES
Nc1cc(Cl)nc(Cl)c1N
InChI Key
HDNVWGXGFBVDKV-UHFFFAOYSA-N
InChI
InChI=1S/C5H5Cl2N3/c6-3-1-2(8)4(9)5(7)10-3/h1H,9H2,(H2,8,10)
Names and Synonyms
- 2,6-Dichloro-3,4-Pyridinediamine Synonym
- 3,4-Pyridinediamine, 2,6-dichloro- Synonym
- Pyridine, 3,4-diamino-2,6-dichloro- Synonym
- 2,6-Dichloro-3,4-pyridinediamine Synonym
- 3,4-Diamino-2,6-dichloropyridine Synonym
- 2,6-Dichloropyridine-3,4-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.02 g/mol | CAS Common Chemistry |
| 178.022 g/mol | RDKit | |
| 178.016 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(Cl)C(N)=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5Cl2N3/c6-3-1-2(8)4(9)5(7)10-3/h1H,9H2,(H2,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=HDNVWGXGFBVDKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-183 °C | CAS Common Chemistry |
| Name | 2,6-Dichloro-3,4-pyridinediamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.92999999999999 Ų | RDKit |
| 64.93 Ų | RDKit | |
| 64.4 Ų | chempirical lib | |
| LogP | 1.5528 | RDKit |
| Molar Refractivity | 43.081799999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 176.98605252 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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40
20
0 ppm
| 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 = 178.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5Cl2N3.
