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Molecule
1,2,3,4-Tetrafluoro-5,6-Diiodobenzene
CAS: 2708-97-6 · C6F4I2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2708-97-6
- Molecular Formula
- C6F4I2
- Molecular Mass
- 401.87 g/mol
Identifiers
CAS Registry Number
2708-97-6
SMILES
Fc1c(F)c(F)c(I)c(I)c1F
InChI Key
JQBYIZAYQMMVTO-UHFFFAOYSA-N
InChI
InChI=1S/C6F4I2/c7-1-2(8)4(10)6(12)5(11)3(1)9
Names and Synonyms
- 1,2,3,4-Tetrafluoro-5,6-Diiodobenzene Systematic Name
- Benzene, 1,2,3,4-tetrafluoro-5,6-diiodo- Synonym
- Benzene, tetrafluoro-1,2-diiodo- Synonym
- 1,2,3,4-Tetrafluoro-5,6-diiodobenzene Synonym
- 1,2-Diiodotetrafluorobenzene Synonym
- o-Diiodoperfluorobenzene Synonym
- 5,6-Diiodo-1,2,3,4-tetrafluorobenzene Synonym
- NSC 21629 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 401.87 g/mol | CAS Common Chemistry |
| 401.866 g/mol | RDKit | |
| Canonical SMILES | FC=1C(F)=C(F)C(I)=C(I)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6F4I2/c7-1-2(8)4(10)6(12)5(11)3(1)9 | CAS Common Chemistry |
| InChI Key | InChIKey=JQBYIZAYQMMVTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50.5 °C @ Solvent: Ethanol, 60%, Water | CAS Common Chemistry |
| Name | 1,2,3,4-Tetrafluoro-5,6-diiodobenzene | 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 401.80255888 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.
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MW = 401.87 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6F4I2.
