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Molecule
5-Bromo-1,2,3-Trifluorobenzene
CAS: 138526-69-9 · C6H2BrF3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 138526-69-9
- Molecular Formula
- C6H2BrF3
- Molecular Mass
- 210.98 g/mol
Identifiers
CAS Registry Number
138526-69-9
SMILES
Fc1cc(Br)cc(F)c1F
InChI Key
HKJCELUUIFFSIN-UHFFFAOYSA-N
InChI
InChI=1S/C6H2BrF3/c7-3-1-4(8)6(10)5(9)2-3/h1-2H
Names and Synonyms
- 5-Bromo-1,2,3-Trifluorobenzene Synonym
- Benzene, 5-bromo-1,2,3-trifluoro- Synonym
- 5-Bromo-1,2,3-trifluorobenzene Synonym
- 3,4,5-Trifluoro-1-bromobenzene Synonym
- 1-Bromo-3,4,5-trifluorobenzene Synonym
- 3,4,5-Trifluorobromobenzene Synonym
- 1,2,3-Trifluoro-5-bromobenzene Synonym
- 3,4,5-Trifluorophenyl bromide Synonym
- 4-Bromo-1,2,6-trifluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.98 g/mol | CAS Common Chemistry |
| 210.97999999999996 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(Br)C=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H2BrF3/c7-3-1-4(8)6(10)5(9)2-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=HKJCELUUIFFSIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-1,2,3-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.
