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Molecule
4-Amino-3,5-Dichloropyridine
CAS: 22889-78-7 · C5H4Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22889-78-7
- Molecular Formula
- C5H4Cl2N2
- Molecular Mass
- 163.01 g/mol
Identifiers
CAS Registry Number
22889-78-7
SMILES
N=c1c(Cl)c[nH]cc1Cl
InChI Key
ISIQAMHROGZHOV-UHFFFAOYSA-N
InChI
InChI=1S/C5H4Cl2N2/c6-3-1-9-2-4(7)5(3)8/h1-2H,(H2,8,9)
Names and Synonyms
- 4-Amino-3,5-Dichloropyridine Systematic Name
- 4-Pyridinamine, 3,5-dichloro- Synonym
- Pyridine, 4-amino-3,5-dichloro- Synonym
- 3,5-Dichloro-4-pyridinamine Synonym
- 3,5-Dichloro-4-aminopyridine Synonym
- 4-Amino-3,5-dichloropyridine Synonym
- 3,5-Dichloropyridin-4-ylamine Synonym
- 3,5-Dichloropyridin-4-amine Synonym
- 3,5-Dichloropyridine-4-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 | ClC1=CN=CC(Cl)=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H4Cl2N2/c6-3-1-9-2-4(7)5(3)8/h1-2H,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ISIQAMHROGZHOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161 °C | CAS Common Chemistry |
| Name | 4-Amino-3,5-dichloropyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 1.80097 | RDKit |
| 1.801 | RDKit | |
| Molar Refractivity | 36.6674 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
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8
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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20
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| 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 = 163.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4Cl2N2.
