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Molecule
2-Bromo-1-Methyl-4-(Trifluoromethyl)Benzene
CAS: 66417-30-9 · C8H6BrF3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66417-30-9
- Molecular Formula
- C8H6BrF3
- Molecular Mass
- 239.03 g/mol
Identifiers
CAS Registry Number
66417-30-9
SMILES
Cc1ccc(C(F)(F)F)cc1Br
InChI Key
TWWUWLMGYSLODU-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrF3/c1-5-2-3-6(4-7(5)9)8(10,11)12/h2-4H,1H3
Names and Synonyms
- 2-Bromo-1-Methyl-4-(Trifluoromethyl)Benzene Synonym
- Benzene, 2-bromo-1-methyl-4-(trifluoromethyl)- Synonym
- 2-Bromo-1-methyl-4-(trifluoromethyl)benzene Synonym
- 3-Bromo-4-methylbenzotrifluoride Synonym
- 2-Bromo-1-methyl-4-trifluoromethylbenzene Synonym
- 1-Bromo-2-methyl-5-trifluoromethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.03 g/mol | CAS Common Chemistry |
| 239.03400000000002 g/mol | RDKit | |
| 239.034 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 |
| 3.7763 | RDKit | |
| 3.67 | chempirical lib | |
| Molar Refractivity | 43.881000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 237.960496952 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 239.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrF3.
