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Molecule
4-Bromo-2,3-Dimethylpyridine
CAS: 259807-91-5 · C7H8BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 259807-91-5
- Molecular Formula
- C7H8BrN
- Molecular Mass
- 186.05 g/mol
Identifiers
CAS Registry Number
259807-91-5
SMILES
Cc1nccc(Br)c1C
InChI Key
PHCLIPMSNVUELH-UHFFFAOYSA-N
InChI
InChI=1S/C7H8BrN/c1-5-6(2)9-4-3-7(5)8/h3-4H,1-2H3
Names and Synonyms
- 4-Bromo-2,3-Dimethylpyridine Synonym
- Pyridine, 4-bromo-2,3-dimethyl- Synonym
- 4-Bromo-2,3-dimethylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.05 g/mol | CAS Common Chemistry |
| 186.05199999999996 g/mol | RDKit | |
| 186.052 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 2.460940000000001 | RDKit |
| 2.4609 | RDKit | |
| Molar Refractivity | 41.411000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 184.984011356 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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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 = 186.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8BrN.
