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Molecule
2,6-Dibromo-3-Pyridinamine
CAS: 39856-57-0 · C5H4Br2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39856-57-0
- Molecular Formula
- C5H4Br2N2
- Molecular Mass
- 251.91 g/mol
Identifiers
CAS Registry Number
39856-57-0
SMILES
Nc1ccc(Br)nc1Br
InChI Key
CRTOIQFRVBJJRI-UHFFFAOYSA-N
InChI
InChI=1S/C5H4Br2N2/c6-4-2-1-3(8)5(7)9-4/h1-2H,8H2
Names and Synonyms
- 2,6-Dibromo-3-Pyridinamine Synonym
- 3-Pyridinamine, 2,6-dibromo- Synonym
- 2,6-Dibromo-3-pyridinamine Synonym
- 3-Amino-2,6-dibromopyridine Synonym
- 2,6-dibromo-3-pyridinamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.91 g/mol | CAS Common Chemistry |
| 251.90900000000002 g/mol | RDKit | |
| 251.909 g/mol | RDKit | |
| Canonical SMILES | BrC=1N=C(Br)C(N)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4Br2N2/c6-4-2-1-3(8)5(7)9-4/h1-2H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CRTOIQFRVBJJRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142 °C | CAS Common Chemistry |
| Name | 2,6-Dibromo-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 | 2.1888000000000005 | RDKit |
| 2.1888 | RDKit | |
| Molar Refractivity | 44.0494 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 249.874122328 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 251.91 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4Br2N2.
