Back to Search
2-Bromo-6-Phenylpyridine
CAS: 39774-26-0 | C11H8BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39774-26-0
Molecular Formula:
C11H8BrN
Molecular Mass:
234.10 g/mol
Names and Synonyms:
2-Bromo-6-Phenylpyridine
Pyridine, 2-bromo-6-phenyl-
2-Bromo-6-phenylpyridine
6-Bromo-2-phenylpyridine
Identifiers:
SMILES:
Brc1cccc(-c2ccccc2)n1
InChI:
InChI=1S/C11H8BrN/c12-11-8-4-7-10(13-11)9-5-2-1-3-6-9/h1-8H
Key Properties
Melting Point
51-52 °C @ Solvent: Ligroine
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 | 234.10 g/mol | CAS Common Chemistry |
| 234.096 g/mol | RDKit | |
| 232.984011356 g/mol | RDKit | |
| Canonical SMILES | BrC=1N=C(C=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8BrN/c12-11-8-4-7-10(13-11)9-5-2-1-3-6-9/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=XIYPPJVLAAXYAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51-52 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 2-Bromo-6-phenylpyridine | 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 |
