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3-Bromo-4-Methylpyridine
CAS: 3430-22-6 | C6H6BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3430-22-6
Molecular Formula:
C6H6BrN
Molecular Mass:
172.03 g/mol
Names and Synonyms:
3-Bromo-4-Methylpyridine
Pyridine, 3-bromo-4-methyl-
4-Picoline, 3-bromo-
3-Bromo-4-methylpyridine
3-Bromo-4-picoline
4-Methyl-3-bromopyridine
Identifiers:
SMILES:
Cc1ccncc1Br
InChI:
InChI=1S/C6H6BrN/c1-5-2-3-8-4-6(5)7/h2-4H,1H3
Key Properties
Boiling Point
47-48 °C @ Press: 0.6 Torr
CAS Common Chemistry
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 | 172.03 g/mol | CAS Common Chemistry |
| 172.02499999999998 g/mol | RDKit | |
| 170.968361292 g/mol | RDKit | |
| Boiling Point | 47-48 °C @ Press: 0.6 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.15252 | RDKit |
| Molar Refractivity | 36.67400000000001 | RDKit |
