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4-Bromo-2-Fluoro-1-Iodobenzene
CAS: 105931-73-5 | C6H3BrFI
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105931-73-5
Molecular Formula:
C6H3BrFI
Molecular Mass:
300.90 g/mol
Names and Synonyms:
4-Bromo-2-Fluoro-1-Iodobenzene
Benzene, 4-bromo-2-fluoro-1-iodo-
4-Bromo-2-fluoro-1-iodobenzene
1-Bromo-3-fluoro-4-iodobenzene
3-Fluoro-4-iodobromobenzene
4-Bromo-2-fluoroiodobenzene
3-Fluoro-4-iodo-1-bromobenzene
2-Fluoro-4-bromo-1-iodobenzene
Identifiers:
SMILES:
Fc1cc(Br)ccc1I
InChI:
InChI=1S/C6H3BrFI/c7-4-1-2-6(9)5(8)3-4/h1-3H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.90 g/mol | CAS Common Chemistry |
| 300.89599999999996 g/mol | RDKit | |
| 299.844688416 g/mol | RDKit | |
| Canonical SMILES | FC1=CC(Br)=CC=C1I | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrFI/c7-4-1-2-6(9)5(8)3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=XRMZKCQCINEBEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2-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 | 3.1928 | RDKit |
| Molar Refractivity | 46.81700000000001 | RDKit |
