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4-(Bromomethyl)-2-Chloro-1-(Trifluoromethoxy)Benzene
CAS: 261763-18-2 | C8H5BrClF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
261763-18-2
Molecular Formula:
C8H5BrClF3O
Molecular Mass:
289.48 g/mol
Names and Synonyms:
4-(Bromomethyl)-2-Chloro-1-(Trifluoromethoxy)Benzene
Benzene, 4-(bromomethyl)-2-chloro-1-(trifluoromethoxy)-
4-(Bromomethyl)-2-chloro-1-(trifluoromethoxy)benzene
4-Bromomethyl-2-chloro-1-trifluoromethoxybenzene
3-Chloro-4-trifluoromethoxybenzyl bromide
Identifiers:
SMILES:
FC(F)(F)Oc1ccc(CBr)cc1Cl
InChI:
InChI=1S/C8H5BrClF3O/c9-4-5-1-2-7(6(10)3-5)14-8(11,12)13/h1-3H,4H2
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 | 289.48 g/mol | CAS Common Chemistry |
| 289.47799999999995 g/mol | RDKit | |
| 287.91643922000003 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)OC1=CC=C(C=C1Cl)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrClF3O/c9-4-5-1-2-7(6(10)3-5)14-8(11,12)13/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YTXRMMJPEBWDPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Bromomethyl)-2-chloro-1-(trifluoromethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 4.1335000000000015 | RDKit |
| Molar Refractivity | 50.76600000000001 | RDKit |
