Back to Search
5-Bromo-2-Fluorobenzotrifluoride
CAS: 393-37-3 | C7H3BrF4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
393-37-3
Molecular Formula:
C7H3BrF4
Molecular Mass:
243.00 g/mol
Names and Synonyms:
5-Bromo-2-Fluorobenzotrifluoride
Benzene, 4-bromo-1-fluoro-2-(trifluoromethyl)-
Toluene, 5-bromo-α,α,α,2-tetrafluoro-
4-Bromo-1-fluoro-2-(trifluoromethyl)benzene
5-Bromo-2-fluorobenzotrifluoride
5-Bromo-2-fluoro-1-trifluoromethylbenzene
1-Bromo-4-fluoro-3-trifluoromethylbenzene
4-Fluoro-3-(trifluoromethyl)bromobenzene
2-Fluoro-5-bromobenzotrifluoride
Identifiers:
SMILES:
Fc1ccc(Br)cc1C(F)(F)F
InChI:
InChI=1S/C7H3BrF4/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H
Key Properties
Boiling Point
78-83 °C @ Press: 50 Torr
CAS Common Chemistry
Melting Point
203 °C @ Solvent: Hexane
CAS Common Chemistry
Density
1.72 g/cm³
CAS Common Chemistry
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 | |
| Density | 1.72 g/cm³ | CAS Common Chemistry |
| 1.720 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 78-83 °C @ Press: 50 Torr | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(Br)C=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrF4/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=AJLIJYGWAXPEOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 5-Bromo-2-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 | 3.607 | RDKit |
| Molar Refractivity | 39.102 | RDKit |
