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Perfluorohexyl Iodide
CAS: 355-43-1 | C6F13I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
355-43-1
Molecular Formula:
C6F13I
Molecular Mass:
445.94 g/mol
Names and Synonyms:
Perfluorohexyl Iodide
Hexane, 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-iodo-
Hexane, tridecafluoro-1-iodo-
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-6-iodohexane
Tridecafluoro-1-iodohexane
Perfluorohexyl iodide
1-Iodoperfluorohexane
Perfluoro-1-iodohexane
Tridecafluoro-6-iodohexane
Tridecafluorohexyl iodide
1-Iodotridecafluorohexane
n-Perfluorohexyl iodide
1-Iodo-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-1-iodohexane
6-Iodoperfluorohexane
1-Iodofluorohexane
Identifiers:
SMILES:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I
InChI:
InChI=1S/C6F13I/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20
Key Properties
Boiling Point
118 °C
CAS Common Chemistry
Melting Point
-46 °C
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 | 445.94 g/mol | CAS Common Chemistry |
| 445.94399999999996 g/mol | RDKit | |
| 445.88371486 g/mol | RDKit | |
| Boiling Point | 118 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I | CAS Common Chemistry |
| InChI | InChI=1S/C6F13I/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20 | CAS Common Chemistry |
| InChI Key | InChIKey=BULLJMKUVKYZDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -46 °C | CAS Common Chemistry |
| Name | Perfluorohexyl iodide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.1177 | RDKit |
| Molar Refractivity | 44.81 | RDKit |
