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5-Bromo-2-Chlorobenzotrifluoride
CAS: 445-01-2 | C7H3BrClF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
445-01-2
Molecular Formula:
C7H3BrClF3
Molecular Mass:
259.45 g/mol
Names and Synonyms:
5-Bromo-2-Chlorobenzotrifluoride
Benzene, 4-bromo-1-chloro-2-(trifluoromethyl)-
Toluene, 5-bromo-2-chloro-α,α,α-trifluoro-
4-Bromo-1-chloro-2-(trifluoromethyl)benzene
5-Bromo-2-chlorobenzotrifluoride
4-Chloro-3-trifluoromethylphenyl bromide
1-Bromo-4-chloro-3-(trifluoromethyl)benzene
5-Bromo-2-chloro-1-trifluoromethylbenzene
1-Bromo-4-chloro-5-(trifluoromethyl)benzene
Identifiers:
SMILES:
FC(F)(F)c1cc(Br)ccc1Cl
InChI:
InChI=1S/C7H3BrClF3/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H
Key Properties
Boiling Point
197-198 °C @ Press: 740 Torr
CAS Common Chemistry
Melting Point
-21.9--20.5 °C
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 | 259.45 g/mol | CAS Common Chemistry |
| 259.452 g/mol | RDKit | |
| 257.905874536 g/mol | RDKit | |
| Boiling Point | 197-198 °C @ Press: 740 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC(Br)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrClF3/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=XGOCKBMEZPNDPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -21.9--20.5 °C | CAS Common Chemistry |
| Name | 5-Bromo-2-chlorobenzotrifluoride | 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 | 4.121300000000001 | RDKit |
| Molar Refractivity | 44.15400000000001 | RDKit |
