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Molecule
2,6-Dibromo-3,5-Dimethylpyridine
CAS: 117846-58-9 · C7H7Br2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117846-58-9
- Molecular Formula
- C7H7Br2N
- Molecular Mass
- 264.95 g/mol
Identifiers
CAS Registry Number
117846-58-9
SMILES
Cc1cc(C)c(Br)nc1Br
InChI Key
ILHNZRHAVNCIFX-UHFFFAOYSA-N
InChI
InChI=1S/C7H7Br2N/c1-4-3-5(2)7(9)10-6(4)8/h3H,1-2H3
Names and Synonyms
- 2,6-Dibromo-3,5-Dimethylpyridine Synonym
- Pyridine, 2,6-dibromo-3,5-dimethyl- Synonym
- 2,6-Dibromo-3,5-dimethylpyridine Synonym
- 2,6-Dibromo-3,5-lutidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.95 g/mol | CAS Common Chemistry |
| 264.948 g/mol | RDKit | |
| Canonical SMILES | BrC=1N=C(Br)C(=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7Br2N/c1-4-3-5(2)7(9)10-6(4)8/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ILHNZRHAVNCIFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107-108 °C | CAS Common Chemistry |
| Name | 2,6-Dibromo-3,5-dimethylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.223440000000001 | RDKit |
| 3.2234 | RDKit | |
| Molar Refractivity | 49.11100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 262.894523424 g/mol | RDKit |
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 |
|---|
200 ppm
180
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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.
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MW = 264.95 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7Br2N.
