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Molecule
2-Bromo-4-Fluoro-1-(Trifluoromethyl)Benzene
CAS: 351003-21-9 · C7H3BrF4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 351003-21-9
- Molecular Formula
- C7H3BrF4
- Molecular Mass
- 243.00 g/mol
Identifiers
CAS Registry Number
351003-21-9
SMILES
Fc1ccc(C(F)(F)F)c(Br)c1
InChI Key
XBBGYSIEJHXPLL-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrF4/c8-6-3-4(9)1-2-5(6)7(10,11)12/h1-3H
Names and Synonyms
- 2-Bromo-4-Fluoro-1-(Trifluoromethyl)Benzene Synonym
- Benzene, 2-bromo-4-fluoro-1-(trifluoromethyl)- Synonym
- 2-Bromo-4-fluoro-1-(trifluoromethyl)benzene Synonym
- 1-Bromo-2-trifluoromethyl-5-fluorobenzene Synonym
- 2-Bromo-4-fluoro-1-trifluoromethylbenzene Synonym
- 4-Fluoro-2-bromobenzotrifluoride Synonym
- 2-Bromo-4-fluorobenzotrifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.00 g/mol | CAS Common Chemistry |
| 242.997 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C(Br)=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrF4/c8-6-3-4(9)1-2-5(6)7(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=XBBGYSIEJHXPLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-4-fluoro-1-(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 | 39.10200000000001 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
9
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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 |
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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.
