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Molecule
3-Bromo-4-Methylpyridine
CAS: 3430-22-6 · C6H6BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3430-22-6
- Molecular Formula
- C6H6BrN
- Molecular Mass
- 172.03 g/mol
Identifiers
CAS Registry Number
3430-22-6
SMILES
Cc1ccncc1Br
InChI Key
GSQZOLXWFQQJHJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H6BrN/c1-5-2-3-8-4-6(5)7/h2-4H,1H3
Names and Synonyms
- 3-Bromo-4-Methylpyridine Synonym
- Pyridine, 3-bromo-4-methyl- Synonym
- 4-Picoline, 3-bromo- Synonym
- 3-Bromo-4-methylpyridine Synonym
- 3-Bromo-4-picoline Synonym
- 4-Methyl-3-bromopyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.03 g/mol | CAS Common Chemistry |
| 172.02499999999998 g/mol | RDKit | |
| 172.025 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=NC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6BrN/c1-5-2-3-8-4-6(5)7/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GSQZOLXWFQQJHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-4-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 | 47-48 °C @ 0.6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
