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Molecule
3,4,5-Trifluorobenzyl Bromide
CAS: 220141-72-0 · C7H4BrF3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 220141-72-0
- Molecular Formula
- C7H4BrF3
- Molecular Mass
- 225.01 g/mol
Identifiers
CAS Registry Number
220141-72-0
SMILES
Fc1cc(CBr)cc(F)c1F
InChI Key
MPEKZIYOLQCWLL-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrF3/c8-3-4-1-5(9)7(11)6(10)2-4/h1-2H,3H2
Names and Synonyms
- 3,4,5-Trifluorobenzyl Bromide Systematic Name
- Benzene, 5-(bromomethyl)-1,2,3-trifluoro- Synonym
- 5-(Bromomethyl)-1,2,3-trifluorobenzene Synonym
- 3,4,5-Trifluorobenzyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.01 g/mol | CAS Common Chemistry |
| 225.00699999999998 g/mol | RDKit | |
| 225.007 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(C=C(F)C1F)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrF3/c8-3-4-1-5(9)7(11)6(10)2-4/h1-2H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MPEKZIYOLQCWLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4,5-Trifluorobenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.998800000000001 | RDKit |
| 2.9988 | RDKit | |
| 3.28 | chempirical lib | |
| Molar Refractivity | 38.94700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 223.944846888 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 225.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrF3.
