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Molecule
2-Bromo-4-(Trifluoromethyl)Pyridine
CAS: 175205-81-9 · C6H3BrF3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175205-81-9
- Molecular Formula
- C6H3BrF3N
- Molecular Mass
- 225.99 g/mol
Identifiers
CAS Registry Number
175205-81-9
SMILES
FC(F)(F)c1ccnc(Br)c1
InChI Key
WZVHLUMAQLUNTJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrF3N/c7-5-3-4(1-2-11-5)6(8,9)10/h1-3H
Names and Synonyms
- 2-Bromo-4-(Trifluoromethyl)Pyridine Synonym
- Pyridine, 2-bromo-4-(trifluoromethyl)- Synonym
- 2-Bromo-4-(trifluoromethyl)pyridine Synonym
- 2-Bromo-4-trifluoromethylpyridine Synonym
- 4-Trifluoromethyl-2-bromopyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.99 g/mol | CAS Common Chemistry |
| 225.995 g/mol | RDKit | |
| Boiling Point | 161-162 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1C=CN=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrF3N/c7-5-3-4(1-2-11-5)6(8,9)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=WZVHLUMAQLUNTJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -21--20 °C | CAS Common Chemistry |
| Name | 2-Bromo-4-(trifluoromethyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.8629000000000007 | RDKit |
| 2.8629 | RDKit | |
| 2.59 | chempirical lib | |
| Molar Refractivity | 36.93900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 224.940095856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 225.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3BrF3N.
