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Molecule
2,5-Dibromo-3-Methylpyridine
CAS: 3430-18-0 · C6H5Br2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3430-18-0
- Molecular Formula
- C6H5Br2N
- Molecular Mass
- 250.92 g/mol
Identifiers
CAS Registry Number
3430-18-0
SMILES
Cc1cc(Br)cnc1Br
InChI Key
LIMXEVCFAUTBCK-UHFFFAOYSA-N
InChI
InChI=1S/C6H5Br2N/c1-4-2-5(7)3-9-6(4)8/h2-3H,1H3
Names and Synonyms
- 2,5-Dibromo-3-Methylpyridine Synonym
- Pyridine, 2,5-dibromo-3-methyl- Synonym
- 3-Picoline, 2,5-dibromo- Synonym
- 2,5-Dibromo-3-methylpyridine Synonym
- 2,5-Dibromo-3-picoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.92 g/mol | CAS Common Chemistry |
| 250.92100000000002 g/mol | RDKit | |
| 250.921 g/mol | RDKit | |
| Canonical SMILES | BrC1=NC=C(Br)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Br2N/c1-4-2-5(7)3-9-6(4)8/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LIMXEVCFAUTBCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41-42 °C | CAS Common Chemistry |
| Name | 2,5-Dibromo-3-methylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.91502 | RDKit |
| 2.915 | RDKit | |
| Molar Refractivity | 44.37400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 248.87887336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 250.92 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5Br2N.
