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Molecule
3,5-Bis(Trifluoromethyl)Benzyl Bromide
CAS: 32247-96-4 · C9H5BrF6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32247-96-4
- Molecular Formula
- C9H5BrF6
- Molecular Mass
- 307.03 g/mol
Identifiers
CAS Registry Number
32247-96-4
SMILES
FC(F)(F)c1cc(CBr)cc(C(F)(F)F)c1
InChI Key
ATLQGZVLWOURFU-UHFFFAOYSA-N
InChI
InChI=1S/C9H5BrF6/c10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h1-3H,4H2
Names and Synonyms
- 3,5-Bis(Trifluoromethyl)Benzyl Bromide Systematic Name
- Benzene, 1-(bromomethyl)-3,5-bis(trifluoromethyl)- Synonym
- Mesitylene, α′′-bromo-α,α,α,α′,α′,α′-hexafluoro- Synonym
- 1-(Bromomethyl)-3,5-bis(trifluoromethyl)benzene Synonym
- 3,5-Bis(trifluoromethyl)benzyl bromide Synonym
- 3,5-Di(trifluoromethyl)benzyl bromide Synonym
- 1-Bromomethyl-3,5-ditrifluoromethylbenzene Synonym
- 3,5-(Trifluoromethyl)benzyl bromide Synonym
- 1,3-Ditrifluoromethyl-5-bromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.03 g/mol | CAS Common Chemistry |
| 307.03099999999995 g/mol | RDKit | |
| 307.031 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC(=CC(=C1)C(F)(F)F)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H5BrF6/c10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ATLQGZVLWOURFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Bis(trifluoromethyl)benzyl bromide | 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 |
| 4.6191 | RDKit | |
| 4.93 | chempirical lib | |
| Molar Refractivity | 49.077000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 305.94788158000006 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 |
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200 ppm
180
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20
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.
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MW = 307.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H5BrF6.
