Back to Search
2-(Bromomethyl)-1-Iodo-4-(Trifluoromethyl)Benzene
CAS: 702641-06-3 | C8H5BrF3I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
702641-06-3
Molecular Formula:
C8H5BrF3I
Molecular Mass:
364.93 g/mol
Names and Synonyms:
2-(Bromomethyl)-1-Iodo-4-(Trifluoromethyl)Benzene
Benzene, 2-(bromomethyl)-1-iodo-4-(trifluoromethyl)-
2-(Bromomethyl)-1-iodo-4-(trifluoromethyl)benzene
5-(Trifluoromethyl)-2-iodobenzyl bromide
2-Iodo-5-trifluoromethylbenzyl bromide
Identifiers:
SMILES:
FC(F)(F)c1ccc(I)c(CBr)c1
InChI:
InChI=1S/C8H5BrF3I/c9-4-5-3-6(8(10,11)12)1-2-7(5)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 | 364.93 g/mol | CAS Common Chemistry |
| 364.93000000000006 g/mol | RDKit | |
| 363.85714492 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC=C(I)C(=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrF3I/c9-4-5-3-6(8(10,11)12)1-2-7(5)13/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YEVQZPWSVWZAOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Bromomethyl)-1-iodo-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 | 4.204900000000001 | RDKit |
| Molar Refractivity | 56.792000000000016 | RDKit |
