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Molecule
2,5-Dibromopyridine
CAS: 624-28-2 · C5H3Br2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 624-28-2
- Molecular Formula
- C5H3Br2N
- Molecular Mass
- 236.89 g/mol
Identifiers
CAS Registry Number
624-28-2
SMILES
Brc1ccc(Br)nc1
InChI Key
ZHXUWDPHUQHFOV-UHFFFAOYSA-N
InChI
InChI=1S/C5H3Br2N/c6-4-1-2-5(7)8-3-4/h1-3H
Names and Synonyms
- 2,5-Dibromopyridine Synonym
- Pyridine, 2,5-dibromo- Synonym
- 2,5-Dibromopyridine Synonym
- NSC 76597 Synonym
- 3,6-Dibromopyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.89 g/mol | CAS Common Chemistry |
| 236.89399999999998 g/mol | RDKit | |
| 236.894 g/mol | RDKit | |
| Canonical SMILES | BrC1=NC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3Br2N/c6-4-1-2-5(7)8-3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=ZHXUWDPHUQHFOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-95 °C (sublm) | CAS Common Chemistry |
| Name | 2,5-Dibromopyridine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.6066000000000003 | RDKit |
| 2.6066 | RDKit | |
| Molar Refractivity | 39.63700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 234.863223296 g/mol | RDKit |
| Density | 1.633-1.635 g/cm3 @ 25 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 236.89 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3Br2N.
