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Molecule
3-Bromo-2-Chloro-5-Methylpyridine
CAS: 17282-03-0 · C6H5BrClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17282-03-0
- Molecular Formula
- C6H5BrClN
- Molecular Mass
- 206.47 g/mol
Identifiers
CAS Registry Number
17282-03-0
SMILES
Cc1cnc(Cl)c(Br)c1
InChI Key
ISNRJFOYJNIKTN-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrClN/c1-4-2-5(7)6(8)9-3-4/h2-3H,1H3
Names and Synonyms
- 3-Bromo-2-Chloro-5-Methylpyridine Synonym
- Pyridine, 3-bromo-2-chloro-5-methyl- Synonym
- 3-Picoline, 5-bromo-6-chloro- Synonym
- 3-Bromo-2-chloro-5-methylpyridine Synonym
- NSC 142315 Synonym
- 3-Bromo-2-chloro-5-picoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.47 g/mol | CAS Common Chemistry |
| 206.467 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=C(C=C1Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrClN/c1-4-2-5(7)6(8)9-3-4/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ISNRJFOYJNIKTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-2-chloro-5-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 | 2.8059200000000013 | RDKit |
| 2.8059 | RDKit | |
| Molar Refractivity | 41.68400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 204.92938894 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 206.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5BrClN.
