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1-(Bromomethyl)-2-Fluoro-3-(Trifluoromethyl)Benzene
CAS: 184970-25-0 | C8H5BrF4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
184970-25-0
Molecular Formula:
C8H5BrF4
Molecular Mass:
257.02 g/mol
Names and Synonyms:
1-(Bromomethyl)-2-Fluoro-3-(Trifluoromethyl)Benzene
Benzene, 1-(bromomethyl)-2-fluoro-3-(trifluoromethyl)-
1-(Bromomethyl)-2-fluoro-3-(trifluoromethyl)benzene
1-Bromomethyl-2-fluoro-3-trifluoromethylbenzene
2-Fluoro-3-trifluoromethylbenzyl bromide
Identifiers:
SMILES:
Fc1c(CBr)cccc1C(F)(F)F
InChI:
InChI=1S/C8H5BrF4/c9-4-5-2-1-3-6(7(5)10)8(11,12)13/h1-3H,4H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.02 g/mol | CAS Common Chemistry |
| 257.024 g/mol | RDKit | |
| 255.95107514 g/mol | RDKit | |
| Canonical SMILES | FC=1C(=CC=CC1C(F)(F)F)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrF4/c9-4-5-2-1-3-6(7(5)10)8(11,12)13/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QBEHXDXQUVMEQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Bromomethyl)-2-fluoro-3-(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 | 3.7394000000000007 | RDKit |
| Molar Refractivity | 44.03300000000001 | RDKit |
