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1,4-Diiodotetrafluorobenzene
CAS: 392-57-4 | C6F4I2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
392-57-4
Molecular Formula:
C6F4I2
Molecular Mass:
401.87 g/mol
Names and Synonyms:
1,4-Diiodotetrafluorobenzene
Benzene, 1,2,4,5-tetrafluoro-3,6-diiodo-
Benzene, tetrafluoro-1,4-diiodo-
1,2,4,5-Tetrafluoro-3,6-diiodobenzene
Tetrafluoro-1,4-diiodobenzene
1,4-Diiodotetrafluorobenzene
p-Diiodoperfluorobenzene
3,6-Diiodo-1,2,4,5-tetrafluorobenzene
1,4-Diiodo-2,3,5,6-tetrafluorobenzene
Identifiers:
SMILES:
Fc1c(F)c(I)c(F)c(F)c1I
InChI:
InChI=1S/C6F4I2/c7-1-2(8)6(12)4(10)3(9)5(1)11
Key Properties
Melting Point
109-111 °C @ Solvent: Water, Methanol
CAS Common Chemistry
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 | 401.87 g/mol | CAS Common Chemistry |
| 401.866 g/mol | RDKit | |
| 401.80255888 g/mol | RDKit | |
| Canonical SMILES | FC=1C(F)=C(I)C(F)=C(F)C1I | CAS Common Chemistry |
| InChI | InChI=1S/C6F4I2/c7-1-2(8)6(12)4(10)3(9)5(1)11 | CAS Common Chemistry |
| InChI Key | InChIKey=VIXRAZODEODOJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-111 °C @ Solvent: Water, Methanol | CAS Common Chemistry |
| Name | 1,4-Diiodotetrafluorobenzene | 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 | 3.4522 | RDKit |
| Molar Refractivity | 51.708 | RDKit |
