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5-Bromo-1,2,3-Trifluorobenzene
CAS: 138526-69-9 | C6H2BrF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
138526-69-9
Molecular Formula:
C6H2BrF3
Molecular Mass:
210.98 g/mol
Names and Synonyms:
5-Bromo-1,2,3-Trifluorobenzene
Benzene, 5-bromo-1,2,3-trifluoro-
5-Bromo-1,2,3-trifluorobenzene
3,4,5-Trifluoro-1-bromobenzene
1-Bromo-3,4,5-trifluorobenzene
3,4,5-Trifluorobromobenzene
1,2,3-Trifluoro-5-bromobenzene
3,4,5-Trifluorophenyl bromide
4-Bromo-1,2,6-trifluorobenzene
Identifiers:
SMILES:
Fc1cc(Br)cc(F)c1F
InChI:
InChI=1S/C6H2BrF3/c7-3-1-4(8)6(10)5(9)2-3/h1-2H
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 | 210.98 g/mol | CAS Common Chemistry |
| 210.97999999999996 g/mol | RDKit | |
| 209.929196824 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 |
| Molar Refractivity | 34.016000000000005 | RDKit |
