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Molecule
1-Bromo-3-Fluoro-2-(Trifluoromethyl)Benzene
CAS: 261951-85-3 · C7H3BrF4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 261951-85-3
- Molecular Formula
- C7H3BrF4
- Molecular Mass
- 243.00 g/mol
Identifiers
CAS Registry Number
261951-85-3
SMILES
Fc1cccc(Br)c1C(F)(F)F
InChI Key
LOXSSZUHCPBDMD-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrF4/c8-4-2-1-3-5(9)6(4)7(10,11)12/h1-3H
Names and Synonyms
- 1-Bromo-3-Fluoro-2-(Trifluoromethyl)Benzene Synonym
- Benzene, 1-bromo-3-fluoro-2-(trifluoromethyl)- Synonym
- 1-Bromo-3-fluoro-2-(trifluoromethyl)benzene Synonym
- 3-Fluoro-2-(trifluoromethyl)bromobenzene Synonym
- 2-Bromo-6-fluorobenzotrifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.00 g/mol | CAS Common Chemistry |
| 242.99699999999996 g/mol | RDKit | |
| 242.997 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=CC(Br)=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrF4/c8-4-2-1-3-5(9)6(4)7(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=LOXSSZUHCPBDMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-3-fluoro-2-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.607 | RDKit |
| 3.57 | chempirical lib | |
| Molar Refractivity | 39.102 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 241.935425076 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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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.
External Resources
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MW = 243.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3BrF4.
