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Molecule
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-Iodooctane
CAS: 2043-57-4 · C8H4F13I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2043-57-4
- Molecular Formula
- C8H4F13I
- Molecular Mass
- 474.00 g/mol
Identifiers
CAS Registry Number
2043-57-4
SMILES
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI
InChI Key
NVVZEKTVIXIUKW-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F13I/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2
Names and Synonyms
- 1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-Iodooctane Synonym
- Octane, 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodo- Synonym
- 1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodooctane Synonym
- 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl iodide Synonym
- 1-(2-Iodoethyl)tridecafluorohexane Synonym
- 2-(Perfluorohexyl)ethyl iodide Synonym
- 1-Iodo-1H,1H,2H,2H-perfluorooctane Synonym
- 2-Perfluorohexyl-1-iodoethane Synonym
- 1H,1H,2H,2H-Tridecafluorooctyl iodide Synonym
- 1H,1H,2H,2H-Perfluorooctyl iodide Synonym
- 1-Iodo-1H,1H,2H,2H-tridecafluorooctane Synonym
- Perfluorohexylethyl iodide Synonym
- 1-Iodo-3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane Synonym
- 1H,1H,2H,2H-Nonafluorohexyl iodide Synonym
- 1-Iodo-2-(perfluorohexyl)ethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 474.00 g/mol | CAS Common Chemistry |
| 473.99800000000005 g/mol | RDKit | |
| 473.998 g/mol | RDKit | |
| Boiling Point | 180 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F13I/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NVVZEKTVIXIUKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodooctane | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.550300000000001 | RDKit |
| 5.5503 | RDKit | |
| Molar Refractivity | 54.29400000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 473.915014988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 474.00 g/mol. Edit any field — others recompute live.
