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1-Bromo-3-Fluoro-2-(Trifluoromethyl)Benzene
CAS: 261951-85-3 | C7H3BrF4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
261951-85-3
Molecular Formula:
C7H3BrF4
Molecular Mass:
243.00 g/mol
Names and Synonyms:
1-Bromo-3-Fluoro-2-(Trifluoromethyl)Benzene
Benzene, 1-bromo-3-fluoro-2-(trifluoromethyl)-
1-Bromo-3-fluoro-2-(trifluoromethyl)benzene
3-Fluoro-2-(trifluoromethyl)bromobenzene
2-Bromo-6-fluorobenzotrifluoride
Identifiers:
SMILES:
Fc1cccc(Br)c1C(F)(F)F
InChI:
InChI=1S/C7H3BrF4/c8-4-2-1-3-5(9)6(4)7(10,11)12/h1-3H
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 | 243.00 g/mol | CAS Common Chemistry |
| 242.99699999999996 g/mol | RDKit | |
| 241.935425076 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=CC(Br)=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrF4/c8-4-2-1-3-5(9)6(4)7(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=LOXSSZUHCPBDMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-3-fluoro-2-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.607 | RDKit |
| Molar Refractivity | 39.102 | RDKit |
