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2-(Bromomethyl)-1-Fluoro-4-(Trifluoromethyl)Benzene
CAS: 220239-69-0 | C8H5BrF4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
220239-69-0
Molecular Formula:
C8H5BrF4
Molecular Mass:
257.02 g/mol
Names and Synonyms:
2-(Bromomethyl)-1-Fluoro-4-(Trifluoromethyl)Benzene
Benzene, 2-(bromomethyl)-1-fluoro-4-(trifluoromethyl)-
2-(Bromomethyl)-1-fluoro-4-(trifluoromethyl)benzene
2-Fluoro-5-trifluoromethylbenzyl bromide
2-Bromomethyl-1-fluoro-4-trifluoromethylbenzene
Identifiers:
SMILES:
Fc1ccc(C(F)(F)F)cc1CBr
InChI:
InChI=1S/C8H5BrF4/c9-4-5-3-6(8(11,12)13)1-2-7(5)10/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 | 257.02 g/mol | CAS Common Chemistry |
| 257.024 g/mol | RDKit | |
| 255.95107514 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1CBr)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrF4/c9-4-5-3-6(8(11,12)13)1-2-7(5)10/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BYRMZRWUEAESEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Bromomethyl)-1-fluoro-4-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.7394000000000007 | RDKit |
| Molar Refractivity | 44.033000000000015 | RDKit |
