Back to Search
Molecule
2-Bromo-4-Fluoro-1-Iodobenzene
CAS: 202865-73-4 · C6H3BrFI
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 202865-73-4
- Molecular Formula
- C6H3BrFI
- Molecular Mass
- 300.90 g/mol
Identifiers
CAS Registry Number
202865-73-4
SMILES
Fc1ccc(I)c(Br)c1
InChI Key
GKGPZAZTXZCUMU-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrFI/c7-5-3-4(8)1-2-6(5)9/h1-3H
Names and Synonyms
- 2-Bromo-4-Fluoro-1-Iodobenzene Synonym
- Benzene, 2-bromo-4-fluoro-1-iodo- Synonym
- 2-Bromo-4-fluoro-1-iodobenzene Synonym
- 2-Bromo-4-fluoroiodobenzene Synonym
- 1-Bromo-5-fluoro-2-iodobenzene Synonym
- 3-Bromo-4-iodo-1-fluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.90 g/mol | CAS Common Chemistry |
| 300.89599999999996 g/mol | RDKit | |
| 300.896 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(I)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrFI/c7-5-3-4(8)1-2-6(5)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=GKGPZAZTXZCUMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-4-fluoro-1-iodobenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 3.192800000000001 | RDKit |
| 3.1928 | RDKit | |
| 3.24 | chempirical lib | |
| Molar Refractivity | 46.81700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 299.844688416 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 = 300.90 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3BrFI.
