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Molecule
2-Bromo-6-Phenylpyridine
CAS: 39774-26-0 · C11H8BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39774-26-0
- Molecular Formula
- C11H8BrN
- Molecular Mass
- 234.10 g/mol
Identifiers
CAS Registry Number
39774-26-0
SMILES
Brc1cccc(-c2ccccc2)n1
InChI Key
XIYPPJVLAAXYAB-UHFFFAOYSA-N
InChI
InChI=1S/C11H8BrN/c12-11-8-4-7-10(13-11)9-5-2-1-3-6-9/h1-8H
Names and Synonyms
- 2-Bromo-6-Phenylpyridine Synonym
- Pyridine, 2-bromo-6-phenyl- Synonym
- 2-Bromo-6-phenylpyridine Synonym
- 6-Bromo-2-phenylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.10 g/mol | CAS Common Chemistry |
| 234.096 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 3.5111000000000017 | RDKit |
| 3.5111 | RDKit | |
| Molar Refractivity | 57.37300000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 232.984011356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 234.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H8BrN.
