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Molecule
1-(Bromomethyl)-2-Fluoro-4-(Trifluoromethyl)Benzene
CAS: 239087-07-1 · C8H5BrF4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 239087-07-1
- Molecular Formula
- C8H5BrF4
- Molecular Mass
- 257.02 g/mol
Identifiers
CAS Registry Number
239087-07-1
SMILES
Fc1cc(C(F)(F)F)ccc1CBr
InChI Key
MQUCRCQNRDHRPL-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrF4/c9-4-5-1-2-6(3-7(5)10)8(11,12)13/h1-3H,4H2
Names and Synonyms
- 1-(Bromomethyl)-2-Fluoro-4-(Trifluoromethyl)Benzene Systematic Name
- Benzene, 1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)- Synonym
- 1-(Bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene Synonym
- 2-Fluoro-4-trifluoromethylbenzyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.02 g/mol | CAS Common Chemistry |
| 257.024 g/mol | RDKit | |
| Canonical SMILES | FC1=CC(=CC=C1CBr)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrF4/c9-4-5-1-2-6(3-7(5)10)8(11,12)13/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MQUCRCQNRDHRPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.7394000000000016 | RDKit |
| 3.7394 | RDKit | |
| 3.96 | chempirical lib | |
| Molar Refractivity | 44.033000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 255.95107514 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 257.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5BrF4.
