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Molecule
2-(Bromomethyl)-4-Chloro-1-(Trifluoromethyl)Benzene
CAS: 261763-24-0 · C8H5BrClF3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 261763-24-0
- Molecular Formula
- C8H5BrClF3
- Molecular Mass
- 273.48 g/mol
Identifiers
CAS Registry Number
261763-24-0
SMILES
FC(F)(F)c1ccc(Cl)cc1CBr
InChI Key
OUNFGTVHRCWPKY-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrClF3/c9-4-5-3-6(10)1-2-7(5)8(11,12)13/h1-3H,4H2
Names and Synonyms
- 2-(Bromomethyl)-4-Chloro-1-(Trifluoromethyl)Benzene Synonym
- Benzene, 2-(bromomethyl)-4-chloro-1-(trifluoromethyl)- Synonym
- 2-(Bromomethyl)-4-chloro-1-(trifluoromethyl)benzene Synonym
- 5-Chloro-2-(trifluoromethyl)benzyl bromide Synonym
- 2-(Bromomethyl)-4-chloro-1-trifluoromethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.48 g/mol | CAS Common Chemistry |
| 273.4789999999999 g/mol | RDKit | |
| 273.479 g/mol | RDKit | |
| 273.476 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=CC=C(Cl)C=C1CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrClF3/c9-4-5-3-6(10)1-2-7(5)8(11,12)13/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OUNFGTVHRCWPKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Bromomethyl)-4-chloro-1-(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 | 4.253700000000001 | RDKit |
| 4.2537 | RDKit | |
| 4.24 | chempirical lib | |
| Molar Refractivity | 49.085000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 271.9215246 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 |
|---|
200 ppm
180
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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.
External Resources
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MW = 273.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5BrClF3.
