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2-(Bromomethyl)-1,4-Bis(Trifluoromethyl)Benzene
CAS: 302911-98-4 | C9H5BrF6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
302911-98-4
Molecular Formula:
C9H5BrF6
Molecular Mass:
307.03 g/mol
Names and Synonyms:
2-(Bromomethyl)-1,4-Bis(Trifluoromethyl)Benzene
Benzene, 2-(bromomethyl)-1,4-bis(trifluoromethyl)-
2-(Bromomethyl)-1,4-bis(trifluoromethyl)benzene
2,5-Bis(trifluoromethyl)benzyl bromide
2,5-Trifluoromethylbenzyl bromide
Identifiers:
SMILES:
FC(F)(F)c1ccc(C(F)(F)F)c(CBr)c1
InChI:
InChI=1S/C9H5BrF6/c10-4-5-3-6(8(11,12)13)1-2-7(5)9(14,15)16/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 | 307.03 g/mol | CAS Common Chemistry |
| 307.03099999999995 g/mol | RDKit | |
| 305.94788158000006 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC=C(C(=C1)CBr)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H5BrF6/c10-4-5-3-6(8(11,12)13)1-2-7(5)9(14,15)16/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CHSQGVCRNVEWIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Bromomethyl)-1,4-bis(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 4.619100000000001 | RDKit |
| Molar Refractivity | 49.07700000000002 | RDKit |
