Back to Search
Molecule
3-Bromo-2-Fluorobenzotrifluoride
CAS: 144584-67-8 · C7H3BrF4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 144584-67-8
- Molecular Formula
- C7H3BrF4
- Molecular Mass
- 243.00 g/mol
Identifiers
CAS Registry Number
144584-67-8
SMILES
Fc1c(Br)cccc1C(F)(F)F
InChI Key
VPXCYIIXCVJZKZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrF4/c8-5-3-1-2-4(6(5)9)7(10,11)12/h1-3H
Names and Synonyms
- 3-Bromo-2-Fluorobenzotrifluoride Synonym
- Benzene, 1-bromo-2-fluoro-3-(trifluoromethyl)- Synonym
- 1-Bromo-2-fluoro-3-(trifluoromethyl)benzene Synonym
- 1-Bromo-2-fluoro-3-trifluoromethylbenzene Synonym
- 3-Bromo-2-fluorobenzotrifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.00 g/mol | CAS Common Chemistry |
| 242.99699999999999 g/mol | RDKit | |
| 242.997 g/mol | RDKit | |
| Canonical SMILES | FC=1C(Br)=CC=CC1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrF4/c8-5-3-1-2-4(6(5)9)7(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=VPXCYIIXCVJZKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-2-fluorobenzotrifluoride | 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 | 39.102000000000004 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
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 = 243.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3BrF4.
