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2,6-Dibromo-3,5-Dimethylpyridine
CAS: 117846-58-9 | C7H7Br2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117846-58-9
Molecular Formula:
C7H7Br2N
Molecular Mass:
264.95 g/mol
Names and Synonyms:
2,6-Dibromo-3,5-Dimethylpyridine
Pyridine, 2,6-dibromo-3,5-dimethyl-
2,6-Dibromo-3,5-dimethylpyridine
2,6-Dibromo-3,5-lutidine
Identifiers:
SMILES:
Cc1cc(C)c(Br)nc1Br
InChI:
InChI=1S/C7H7Br2N/c1-4-3-5(2)7(9)10-6(4)8/h3H,1-2H3
Key Properties
Melting Point
107-108 °C
CAS Common Chemistry
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 | 264.95 g/mol | CAS Common Chemistry |
| 264.948 g/mol | RDKit | |
| 262.894523424 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 |
| LogP | 3.223440000000001 | RDKit |
| Molar Refractivity | 49.11100000000002 | RDKit |
