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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
Names and Synonyms:
5-Bromo-6-Chloro-3-Pyridinamine
3-Pyridinamine, 5-bromo-6-chloro-
5-Bromo-6-chloro-3-pyridinamine
5-Amino-3-bromo-2-chloropyridine
3-Amino-5-bromo-6-chloropyridine
3-Bromo-2-chloropyridin-5-amine
Identifiers:
SMILES:
Nc1cnc(Cl)c(Br)c1
InChI:
InChI=1S/C5H4BrClN2/c6-4-1-3(8)2-9-5(4)7/h1-2H,8H2
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 | 207.46 g/mol | CAS Common Chemistry |
| 207.458 g/mol | RDKit | |
| 205.924637908 g/mol | RDKit | |
| 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 |
| LogP | 2.0797 | RDKit |
| Molar Refractivity | 41.3594 | RDKit |
