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5-Bromo-6-Chloro-2-Pyridinamine
CAS: 358672-65-8 | C5H4BrClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
358672-65-8
Molecular Formula:
C5H4BrClN2
Molecular Mass:
207.46 g/mol
Names and Synonyms:
5-Bromo-6-Chloro-2-Pyridinamine
2-Pyridinamine, 5-bromo-6-chloro-
5-Bromo-6-chloro-2-pyridinamine
6-Amino-2-chloro-3-bromopyridine
5-Bromo-6-chloropyridin-2-amine
6-Amino-3-bromo-2-chloropyridine
5-Bromo-6-chloropyridin-2-ylamine
Identifiers:
SMILES:
N=c1ccc(Br)c(Cl)[nH]1
InChI:
InChI=1S/C5H4BrClN2/c6-3-1-2-4(8)9-5(3)7/h1-2H,(H2,8,9)
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 | 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 |
| Molar Refractivity | 39.3574 | RDKit |
