Back to Search
1,1,1,2,2,3,3,4,4-Nonafluoro-6-Iodohexane
CAS: 2043-55-2 | C6H4F9I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2043-55-2
Molecular Formula:
C6H4F9I
Molecular Mass:
373.98 g/mol
Names and Synonyms:
1,1,1,2,2,3,3,4,4-Nonafluoro-6-Iodohexane
Hexane, 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodohexane
2-(Perfluorobutyl)ethyl iodide
1-Perfluorobutyl-2-iodoethane
1H,1H,2H,2H-Perfluorohexyl iodide
2-Perfluorobutyl-1-iodoethane
3,3,4,4,5,5,6,6,6-Nonafluorohexyl iodide
1-Iodo-3,3,4,4,5,5,6,6,6-nonafluorohexane
2-(Nonafluorobutyl)ethyl iodide
1-Iodo-2-(perfluorobutyl)ethane
Identifiers:
SMILES:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI
InChI:
InChI=1S/C6H4F9I/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h1-2H2
Key Properties
Boiling Point
81 °C @ Press: 100 Torr
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 | 373.98 g/mol | CAS Common Chemistry |
| 373.9839999999999 g/mol | RDKit | |
| 373.921402108 g/mol | RDKit | |
| Boiling Point | 81 °C @ Press: 100 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI | CAS Common Chemistry |
| InChI | InChI=1S/C6H4F9I/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CXHFIVFPHDGZIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodohexane | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 4.2797 | RDKit |
| Molar Refractivity | 44.400000000000006 | RDKit |
