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Molecule
2-Bromo-1,3,5-Trifluorobenzene
CAS: 2367-76-2 · C6H2BrF3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2367-76-2
- Molecular Formula
- C6H2BrF3
- Molecular Mass
- 210.98 g/mol
Identifiers
CAS Registry Number
2367-76-2
SMILES
Fc1cc(F)c(Br)c(F)c1
InChI Key
PZBSPSOGEVCRQI-UHFFFAOYSA-N
InChI
InChI=1S/C6H2BrF3/c7-6-4(9)1-3(8)2-5(6)10/h1-2H
Names and Synonyms
- 2-Bromo-1,3,5-Trifluorobenzene Systematic Name
- Benzene, 2-bromo-1,3,5-trifluoro- Synonym
- 2-Bromo-1,3,5-trifluorobenzene Synonym
- 1-Bromo-2,4,6-trifluorobenzene Synonym
- 2,4,6-Trifluorobromobenzene Synonym
- 2,4,6-Trifluorophenyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.98 g/mol | CAS Common Chemistry |
| Canonical SMILES | FC=1C=C(F)C(Br)=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H2BrF3/c7-6-4(9)1-3(8)2-5(6)10/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=PZBSPSOGEVCRQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-1,3,5-trifluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.8664000000000005 | RDKit |
| 2.8664 | RDKit | |
| 2.89 | chempirical lib | |
| Molar Refractivity | 34.016000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 209.929196824 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 210.98 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H2BrF3.
