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Molecule
Perfluorooctyl Iodide
CAS: 507-63-1 · C8F17I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 507-63-1
- Molecular Formula
- C8F17I
- Molecular Mass
- 545.96 g/mol
Identifiers
CAS Registry Number
507-63-1
SMILES
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I
InChI Key
KWXGJTSJUKTDQU-UHFFFAOYSA-N
InChI
InChI=1S/C8F17I/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26
Names and Synonyms
- Perfluorooctyl Iodide Synonym
- Octane, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodo- Synonym
- Octane, heptadecafluoro-1-iodo- Synonym
- 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-8-iodooctane Synonym
- Heptadecafluoro-1-iodooctane Synonym
- 1-Iodoperfluorooctane Synonym
- Perfluorooctyl iodide Synonym
- Perfluoro-1-iodooctane Synonym
- 1-Iodoheptadecafluorooctane Synonym
- Perfluoro-n-octyl iodide Synonym
- 1-Iodo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane Synonym
- 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-1-iodooctane Synonym
- Telomer AN Synonym
- Heptadecafluoro-n-octyl iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 545.96 g/mol | CAS Common Chemistry |
| 545.958 g/mol | RDKit | |
| Boiling Point | 163 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I | CAS Common Chemistry |
| InChI | InChI=1S/C8F17I/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26 | CAS Common Chemistry |
| InChI Key | InChIKey=KWXGJTSJUKTDQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20.8 °C | CAS Common Chemistry |
| Name | Perfluorooctyl iodide | CAS Common Chemistry |
| Heavy Atom Count | 26 | 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 | 6.388300000000002 | RDKit |
| 6.3883 | RDKit | |
| Molar Refractivity | 54.70399999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 545.87732774 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 = 545.96 g/mol. Edit any field — others recompute live.
