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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
Names and Synonyms:
2,6-Dichloro-3,4-Pyridinediamine
3,4-Pyridinediamine, 2,6-dichloro-
Pyridine, 3,4-diamino-2,6-dichloro-
2,6-Dichloro-3,4-pyridinediamine
3,4-Diamino-2,6-dichloropyridine
2,6-Dichloropyridine-3,4-diamine
Identifiers:
SMILES:
Nc1cc(Cl)nc(Cl)c1N
InChI:
InChI=1S/C5H5Cl2N3/c6-3-1-2(8)4(9)5(7)10-3/h1H,9H2,(H2,8,10)
Key Properties
Melting Point
181-183 °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 | 178.02 g/mol | CAS Common Chemistry |
| 178.022 g/mol | RDKit | |
| 176.98605252 g/mol | RDKit | |
| 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 |
| LogP | 1.5528 | RDKit |
| Molar Refractivity | 43.081799999999994 | RDKit |
