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4-Bromo-2,3-Dimethylpyridine
CAS: 259807-91-5 | C7H8BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
259807-91-5
Molecular Formula:
C7H8BrN
Molecular Mass:
186.05 g/mol
Names and Synonyms:
4-Bromo-2,3-Dimethylpyridine
Pyridine, 4-bromo-2,3-dimethyl-
4-Bromo-2,3-dimethylpyridine
Identifiers:
SMILES:
Cc1nccc(Br)c1C
InChI:
InChI=1S/C7H8BrN/c1-5-6(2)9-4-3-7(5)8/h3-4H,1-2H3
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 | 186.05 g/mol | CAS Common Chemistry |
| 186.05199999999996 g/mol | RDKit | |
| 184.984011356 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CN=C(C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BrN/c1-5-6(2)9-4-3-7(5)8/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PHCLIPMSNVUELH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2,3-dimethylpyridine | 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 |
| LogP | 2.460940000000001 | RDKit |
| Molar Refractivity | 41.411000000000016 | RDKit |
