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Molecule
4-(Trifluoromethyl)Benzyl Bromide
CAS: 402-49-3 · C8H6BrF3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 402-49-3
- Molecular Formula
- C8H6BrF3
- Molecular Mass
- 239.03 g/mol
Identifiers
CAS Registry Number
402-49-3
SMILES
FC(F)(F)c1ccc(CBr)cc1
InChI Key
IKSNDOVDVVPSMA-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrF3/c9-5-6-1-3-7(4-2-6)8(10,11)12/h1-4H,5H2
Names and Synonyms
- 4-(Trifluoromethyl)Benzyl Bromide Synonym
- Benzene, 1-(bromomethyl)-4-(trifluoromethyl)- Synonym
- p-Xylene, α′-bromo-α,α,α-trifluoro- Synonym
- 1-(Bromomethyl)-4-(trifluoromethyl)benzene Synonym
- α′-Bromo-α,α,α-trifluoro-p-xylene Synonym
- p-(Trifluoromethyl)benzyl bromide Synonym
- 4-(Trifluoromethyl)benzyl bromide Synonym
- 1-Trifluoromethyl-4-(bromomethyl)benzene Synonym
- 4-Bromomethylbenzotrifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.03 g/mol | CAS Common Chemistry |
| 239.034 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC=C(C=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrF3/c9-5-6-1-3-7(4-2-6)8(10,11)12/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IKSNDOVDVVPSMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Trifluoromethyl)benzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.6003000000000016 | RDKit |
| 3.6003 | RDKit | |
| 3.67 | chempirical lib | |
| Molar Refractivity | 44.07500000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 237.960496952 g/mol | RDKit |
| Boiling Point | 65-66 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
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MW = 239.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrF3.
