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2-Trifluoromethylbenzyl Bromide
CAS: 395-44-8 | C8H6BrF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
395-44-8
Molecular Formula:
C8H6BrF3
Molecular Mass:
239.03 g/mol
Names and Synonyms:
2-Trifluoromethylbenzyl Bromide
Benzene, 1-(bromomethyl)-2-(trifluoromethyl)-
o-Xylene, α′-bromo-α,α,α-trifluoro-
1-(Bromomethyl)-2-(trifluoromethyl)benzene
α′-Bromo-α,α,α-trifluoro-o-xylene
o-(Trifluoromethyl)benzyl bromide
2-Trifluoromethylbenzyl bromide
Identifiers:
SMILES:
FC(F)(F)c1ccccc1CBr
InChI:
InChI=1S/C8H6BrF3/c9-5-6-3-1-2-4-7(6)8(10,11)12/h1-4H,5H2
Key Properties
Boiling Point
72 °C @ Press: 7.5 Torr
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 | 239.03 g/mol | CAS Common Chemistry |
| 239.03399999999996 g/mol | RDKit | |
| 237.960496952 g/mol | RDKit | |
| Boiling Point | 72 °C @ Press: 7.5 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1C=CC=CC1CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrF3/c9-5-6-3-1-2-4-7(6)8(10,11)12/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TXVVVEUSVBLDED-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Trifluoromethylbenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.6003000000000007 | RDKit |
| Molar Refractivity | 44.07500000000002 | RDKit |
