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Molecule
4-Trifluoromethoxybenzyl Bromide
CAS: 50824-05-0 · C8H6BrF3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50824-05-0
- Molecular Formula
- C8H6BrF3O
- Molecular Mass
- 255.03 g/mol
Identifiers
CAS Registry Number
50824-05-0
SMILES
FC(F)(F)Oc1ccc(CBr)cc1
InChI Key
JDNPUJCKXLOHOW-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrF3O/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2
Names and Synonyms
- 4-Trifluoromethoxybenzyl Bromide Synonym
- Benzene, 1-(bromomethyl)-4-(trifluoromethoxy)- Synonym
- 1-(Bromomethyl)-4-(trifluoromethoxy)benzene Synonym
- 4-Trifluoromethoxybenzyl bromide Synonym
- p-Trifluoromethoxybenzyl bromide Synonym
- 4-(Bromomethyl)phenyl trifluoromethyl ether Synonym
- 4-(Trifluoromethoxy)-1-(bromomethyl)-benzene Synonym
- 2-(Bromomethyl)-5-(trifluoromethoxy)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.03 g/mol | CAS Common Chemistry |
| 255.033 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)OC1=CC=C(C=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrF3O/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JDNPUJCKXLOHOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 23-24 °C | CAS Common Chemistry |
| Name | 4-Trifluoromethoxybenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.480100000000001 | RDKit |
| 3.4801 | RDKit | |
| 3.39 | chempirical lib | |
| Molar Refractivity | 45.756000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 253.955411572 g/mol | RDKit |
| Boiling Point | 78-79 °C @ 9 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 = 255.03 g/mol. Edit any field — others recompute live.
