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Molecule
5-Bromo-6-Chloro-3-Pyridinamine
CAS: 130284-53-6 · C5H4BrClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 130284-53-6
- Molecular Formula
- C5H4BrClN2
- Molecular Mass
- 207.46 g/mol
Identifiers
CAS Registry Number
130284-53-6
SMILES
Nc1cnc(Cl)c(Br)c1
InChI Key
ISKBXMMELYRESC-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BrClN2/c6-4-1-3(8)2-9-5(4)7/h1-2H,8H2
Names and Synonyms
- 5-Bromo-6-Chloro-3-Pyridinamine Systematic Name
- 3-Pyridinamine, 5-bromo-6-chloro- Synonym
- 5-Bromo-6-chloro-3-pyridinamine Synonym
- 5-Amino-3-bromo-2-chloropyridine Synonym
- 3-Amino-5-bromo-6-chloropyridine Synonym
- 3-Bromo-2-chloropyridin-5-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.46 g/mol | CAS Common Chemistry |
| 207.458 g/mol | RDKit | |
| 207.455 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=C(N)C=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BrClN2/c6-4-1-3(8)2-9-5(4)7/h1-2H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ISKBXMMELYRESC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-6-chloro-3-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 | 2.0797 | RDKit |
| Molar Refractivity | 41.3594 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 205.924637908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 207.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4BrClN2.
