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2-Bromo-1-Methyl-4-(Trifluoromethyl)Benzene
CAS: 66417-30-9 | C8H6BrF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66417-30-9
Molecular Formula:
C8H6BrF3
Molecular Mass:
239.03 g/mol
Names and Synonyms:
2-Bromo-1-Methyl-4-(Trifluoromethyl)Benzene
Benzene, 2-bromo-1-methyl-4-(trifluoromethyl)-
2-Bromo-1-methyl-4-(trifluoromethyl)benzene
3-Bromo-4-methylbenzotrifluoride
2-Bromo-1-methyl-4-trifluoromethylbenzene
1-Bromo-2-methyl-5-trifluoromethylbenzene
Identifiers:
SMILES:
Cc1ccc(C(F)(F)F)cc1Br
InChI:
InChI=1S/C8H6BrF3/c1-5-2-3-6(4-7(5)9)8(10,11)12/h2-4H,1H3
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 | 239.03 g/mol | CAS Common Chemistry |
| 239.03400000000002 g/mol | RDKit | |
| 237.960496952 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC=C(C(Br)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrF3/c1-5-2-3-6(4-7(5)9)8(10,11)12/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TWWUWLMGYSLODU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-1-methyl-4-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.776320000000001 | RDKit |
| Molar Refractivity | 43.881000000000014 | RDKit |
