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1-Bromo-4-Chloro-2-(Trifluoromethyl)Benzene
CAS: 344-65-0 | C7H3BrClF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
344-65-0
Molecular Formula:
C7H3BrClF3
Molecular Mass:
259.45 g/mol
Names and Synonyms:
1-Bromo-4-Chloro-2-(Trifluoromethyl)Benzene
Benzene, 1-bromo-4-chloro-2-(trifluoromethyl)-
Toluene, 2-bromo-5-chloro-α,α,α-trifluoro-
1-Bromo-4-chloro-2-(trifluoromethyl)benzene
4-Chloro-2-(trifluoromethyl)bromobenzene
2-Bromo-5-chlorobenzotrifluoride
Identifiers:
SMILES:
FC(F)(F)c1cc(Cl)ccc1Br
InChI:
InChI=1S/C7H3BrClF3/c8-6-2-1-4(9)3-5(6)7(10,11)12/h1-3H
Key Properties
Boiling Point
195-196 °C @ Press: 740 Torr
CAS Common Chemistry
Melting Point
14.9-16.2 °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 | 195-196 °C @ Press: 740 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC(Cl)=CC=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrClF3/c8-6-2-1-4(9)3-5(6)7(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=OSTIALFVJOFNPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 14.9-16.2 °C | CAS Common Chemistry |
| Name | 1-Bromo-4-chloro-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 | 4.121300000000001 | RDKit |
| Molar Refractivity | 44.15400000000001 | RDKit |
