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1-Bromo-3,5-Bis(Trifluoromethyl)Benzene
CAS: 328-70-1 | C8H3BrF6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
328-70-1
Molecular Formula:
C8H3BrF6
Molecular Mass:
293.00 g/mol
Names and Synonyms:
1-Bromo-3,5-Bis(Trifluoromethyl)Benzene
Benzene, 1-bromo-3,5-bis(trifluoromethyl)-
m-Xylene, 5-bromo-α,α,α,α′,α′,α′-hexafluoro-
1-Bromo-3,5-bis(trifluoromethyl)benzene
5-Bromo-1,3-bis(trifluoromethyl)benzene
3,5-Bis(trifluoromethyl)bromobenzene
3,5-Bis(trifluoromethyl)phenyl bromide
3,5-Bis(trifluoromethyl)-1-bromobenzene
3,5-Bis(trifluoromethyl)monobromobenzene
NSC 88284
3,5-Di(trifluoromethyl)bromobenzene
1,3-Bis(trifluoromethyl)-5-bromobenzene
1,3-Bis(trifluromethyl)-5-bromobenzene
3,5-Trifluoromethyl-1-bromobenzene
Identifiers:
SMILES:
FC(F)(F)c1cc(Br)cc(C(F)(F)F)c1
InChI:
InChI=1S/C8H3BrF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-3H
Key Properties
Boiling Point
152 °C @ Press: 740 Torr
CAS Common Chemistry
Melting Point
-16.0--15.5 °C
CAS Common Chemistry
Density
1.73 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 | 293.00 g/mol | CAS Common Chemistry |
| 293.00399999999996 g/mol | RDKit | |
| 291.93223151600006 g/mol | RDKit | |
| Density | 1.73 g/cm³ | CAS Common Chemistry |
| 1.726 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 152 °C @ Press: 740 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC(Br)=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3BrF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=CSVCVIHEBDJTCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -16.0--15.5 °C | CAS Common Chemistry |
| Name | 1-Bromo-3,5-bis(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 4.486700000000001 | RDKit |
| Molar Refractivity | 44.146 | RDKit |
