Back to Search
Molecule
4-Bromo-2-Fluoro-1-(Trifluoromethoxy)Benzene
CAS: 105529-58-6 · C7H3BrF4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 105529-58-6
- Molecular Formula
- C7H3BrF4O
- Molecular Mass
- 259.00 g/mol
Identifiers
CAS Registry Number
105529-58-6
SMILES
Fc1cc(Br)ccc1OC(F)(F)F
InChI Key
SBSFDYRKNUCGBZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrF4O/c8-4-1-2-6(5(9)3-4)13-7(10,11)12/h1-3H
Names and Synonyms
- 4-Bromo-2-Fluoro-1-(Trifluoromethoxy)Benzene Systematic Name
- Benzene, 4-bromo-2-fluoro-1-(trifluoromethoxy)- Synonym
- 4-Bromo-2-fluoro-1-(trifluoromethoxy)benzene Synonym
- 1-Bromo-3-fluoro-4-trifluoromethoxybenzene Synonym
- 3-Fluoro-4-trifluoromethoxybromobenzene Synonym
- 4-Bromo-2-fluoro-1-trifluoromethoxybenzene Synonym
- 2-Fluoro-4-bromo-1-(trifluoromethoxy)benzene Synonym
- 4-Bromo-2-fluoro-1-(trifluoromethyloxy)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.00 g/mol | CAS Common Chemistry |
| 258.996 g/mol | RDKit | |
| Canonical SMILES | FC1=CC(Br)=CC=C1OC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrF4O/c8-4-1-2-6(5(9)3-4)13-7(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=SBSFDYRKNUCGBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2-fluoro-1-(trifluoromethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.4867999999999997 | RDKit |
| 3.4868 | RDKit | |
| 3.28 | chempirical lib | |
| Molar Refractivity | 40.783 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 257.93033969600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 259.00 g/mol. Edit any field — others recompute live.
