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2-Bromo-5-Fluorobenzotrifluoride
CAS: 40161-55-5 | C7H3BrF4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40161-55-5
Molecular Formula:
C7H3BrF4
Molecular Mass:
243.00 g/mol
Names and Synonyms:
2-Bromo-5-Fluorobenzotrifluoride
Benzene, 1-bromo-4-fluoro-2-(trifluoromethyl)-
1-Bromo-4-fluoro-2-(trifluoromethyl)benzene
1-Bromo-4-fluoro-2-trifluoromethylbenzene
2-Bromo-5-fluorobenzotrifluoride
2-Bromo-5-fluoro-1-(trifluoromethyl)benzene
Identifiers:
SMILES:
Fc1ccc(Br)c(C(F)(F)F)c1
InChI:
InChI=1S/C7H3BrF4/c8-6-2-1-4(9)3-5(6)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=C(Br)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrF4/c8-6-2-1-4(9)3-5(6)7(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=AIDVAZGOACECLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-5-fluorobenzotrifluoride | 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 | 3.607000000000001 | RDKit |
| Molar Refractivity | 39.102000000000004 | RDKit |
