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3-Bromo-4-Chlorobenzotrifluoride
CAS: 454-78-4 | C7H3BrClF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
454-78-4
Molecular Formula:
C7H3BrClF3
Molecular Mass:
259.45 g/mol
Names and Synonyms:
3-Bromo-4-Chlorobenzotrifluoride
Benzene, 2-bromo-1-chloro-4-(trifluoromethyl)-
Toluene, 3-bromo-4-chloro-α,α,α-trifluoro-
2-Bromo-1-chloro-4-(trifluoromethyl)benzene
3-Bromo-4-chloro-α,α,α-trifluorotoluene
3-Bromo-4-chlorobenzotrifluoride
3-Bromo-4-chloro-1-(trifluoromethyl)benzene
NSC 59728
1-Bromo-2-chloro-5-trifluoromethylbenzene
Identifiers:
SMILES:
FC(F)(F)c1ccc(Cl)c(Br)c1
InChI:
InChI=1S/C7H3BrClF3/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H
Key Properties
Boiling Point
191-192 °C @ Press: 740 Torr
CAS Common Chemistry
Melting Point
-22.5--21.9 °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 |
| 259.45199999999994 g/mol | RDKit | |
| 257.905874536 g/mol | RDKit | |
| Boiling Point | 191-192 °C @ Press: 740 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC=C(Cl)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrClF3/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=APSISOSWYXCEQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -22.5--21.9 °C | CAS Common Chemistry |
| Name | 3-Bromo-4-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 |
