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4-Trifluoromethoxybenzyl Bromide
CAS: 50824-05-0 | C8H6BrF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50824-05-0
Molecular Formula:
C8H6BrF3O
Molecular Mass:
255.03 g/mol
Names and Synonyms:
4-Trifluoromethoxybenzyl Bromide
Benzene, 1-(bromomethyl)-4-(trifluoromethoxy)-
1-(Bromomethyl)-4-(trifluoromethoxy)benzene
4-Trifluoromethoxybenzyl bromide
p-Trifluoromethoxybenzyl bromide
4-(Bromomethyl)phenyl trifluoromethyl ether
4-(Trifluoromethoxy)-1-(bromomethyl)-benzene
2-(Bromomethyl)-5-(trifluoromethoxy)benzene
Identifiers:
SMILES:
FC(F)(F)Oc1ccc(CBr)cc1
InChI:
InChI=1S/C8H6BrF3O/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2
Key Properties
Boiling Point
78-79 °C @ Press: 9 Torr
CAS Common Chemistry
Melting Point
23-24 °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 | 255.03 g/mol | CAS Common Chemistry |
| 255.033 g/mol | RDKit | |
| 253.955411572 g/mol | RDKit | |
| Boiling Point | 78-79 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)OC1=CC=C(C=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrF3O/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JDNPUJCKXLOHOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 23-24 °C | CAS Common Chemistry |
| Name | 4-Trifluoromethoxybenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.480100000000001 | RDKit |
| Molar Refractivity | 45.756000000000014 | RDKit |
