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Molecule
5-Bromo-6-Chloro-2-Pyridinamine
CAS: 358672-65-8 · C5H4BrClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 358672-65-8
- Molecular Formula
- C5H4BrClN2
- Molecular Mass
- 207.46 g/mol
Identifiers
CAS Registry Number
358672-65-8
SMILES
N=c1ccc(Br)c(Cl)[nH]1
InChI Key
BUTBOALODZMXJV-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BrClN2/c6-3-1-2-4(8)9-5(3)7/h1-2H,(H2,8,9)
Names and Synonyms
- 5-Bromo-6-Chloro-2-Pyridinamine Systematic Name
- 2-Pyridinamine, 5-bromo-6-chloro- Synonym
- 5-Bromo-6-chloro-2-pyridinamine Synonym
- 6-Amino-2-chloro-3-bromopyridine Synonym
- 5-Bromo-6-chloropyridin-2-amine Synonym
- 6-Amino-3-bromo-2-chloropyridine Synonym
- 5-Bromo-6-chloropyridin-2-ylamine 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 | ClC=1N=C(N)C=CC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BrClN2/c6-3-1-2-4(8)9-5(3)7/h1-2H,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=BUTBOALODZMXJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-6-chloro-2-pyridinamine | 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 | 1.9100699999999997 | RDKit |
| 1.9101 | RDKit | |
| Molar Refractivity | 39.3574 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.
