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Molecule
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
Identifiers
CAS Registry Number
355-43-1
SMILES
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I
InChI Key
BULLJMKUVKYZDJ-UHFFFAOYSA-N
InChI
InChI=1S/C6F13I/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20
Names and Synonyms
- Perfluorohexyl Iodide Synonym
- Hexane, 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-iodo- Synonym
- Hexane, tridecafluoro-1-iodo- Synonym
- 1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-6-iodohexane Synonym
- Tridecafluoro-1-iodohexane Synonym
- Perfluorohexyl iodide Synonym
- 1-Iodoperfluorohexane Synonym
- Perfluoro-1-iodohexane Synonym
- Tridecafluoro-6-iodohexane Synonym
- Tridecafluorohexyl iodide Synonym
- 1-Iodotridecafluorohexane Synonym
- n-Perfluorohexyl iodide Synonym
- 1-Iodo-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane Synonym
- 1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-1-iodohexane Synonym
- 6-Iodoperfluorohexane Synonym
- 1-Iodofluorohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 445.94 g/mol | CAS Common Chemistry |
| 445.94399999999996 g/mol | RDKit | |
| 445.944 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 445.88371486 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 = 445.94 g/mol. Edit any field — others recompute live.
