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2-(3-Bromophenyl)Pyridine
CAS: 4373-60-8 | C11H8BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4373-60-8
Molecular Formula:
C11H8BrN
Molecular Mass:
234.10 g/mol
Names and Synonyms:
2-(3-Bromophenyl)Pyridine
Pyridine, 2-(3-bromophenyl)-
Pyridine, 2-(m-bromophenyl)-
2-(3-Bromophenyl)pyridine
2-(3′-Bromophenyl)pyridine
3-(2-Pyridinyl)phenyl bromide
Identifiers:
SMILES:
Brc1cccc(-c2ccccn2)c1
InChI:
InChI=1S/C11H8BrN/c12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h1-8H
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 | 234.10 g/mol | CAS Common Chemistry |
| 234.096 g/mol | RDKit | |
| 232.984011356 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=CC(=C1)C2=NC=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8BrN/c12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=WLPFTJXVEBANAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(3-Bromophenyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 3.5111000000000017 | RDKit |
| Molar Refractivity | 57.37300000000002 | RDKit |
