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Molecule
2-Bromo-5-Methylpyridine
CAS: 3510-66-5 · C6H6BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3510-66-5
- Molecular Formula
- C6H6BrN
- Molecular Mass
- 172.03 g/mol
Identifiers
CAS Registry Number
3510-66-5
SMILES
Cc1ccc(Br)nc1
InChI Key
YWNJQQNBJQUKME-UHFFFAOYSA-N
InChI
InChI=1S/C6H6BrN/c1-5-2-3-6(7)8-4-5/h2-4H,1H3
Names and Synonyms
- 2-Bromo-5-Methylpyridine Synonym
- Pyridine, 2-bromo-5-methyl- Synonym
- 3-Picoline, 6-bromo- Synonym
- 2-Bromo-5-methylpyridine Synonym
- 5-Methyl-2-bromopyridine Synonym
- 2-Bromo-5-picoline Synonym
- 6-Bromo-3-picoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.03 g/mol | CAS Common Chemistry |
| 172.02500000000003 g/mol | RDKit | |
| 172.025 g/mol | RDKit | |
| Canonical SMILES | BrC1=NC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6BrN/c1-5-2-3-6(7)8-4-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YWNJQQNBJQUKME-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-50 °C | CAS Common Chemistry |
| Name | 2-Bromo-5-methylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.15252 | RDKit |
| 2.1525 | RDKit | |
| Molar Refractivity | 36.67400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 170.968361292 g/mol | RDKit |
| Boiling Point | 80 °C @ 7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 172.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6BrN.
