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Molecule
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
Identifiers
CAS Registry Number
2043-55-2
SMILES
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI
InChI Key
CXHFIVFPHDGZIS-UHFFFAOYSA-N
InChI
InChI=1S/C6H4F9I/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h1-2H2
Names and Synonyms
- 1,1,1,2,2,3,3,4,4-Nonafluoro-6-Iodohexane Synonym
- Hexane, 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo- Synonym
- 1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodohexane Synonym
- 2-(Perfluorobutyl)ethyl iodide Synonym
- 1-Perfluorobutyl-2-iodoethane Synonym
- 1H,1H,2H,2H-Perfluorohexyl iodide Synonym
- 2-Perfluorobutyl-1-iodoethane Synonym
- 3,3,4,4,5,5,6,6,6-Nonafluorohexyl iodide Synonym
- 1-Iodo-3,3,4,4,5,5,6,6,6-nonafluorohexane Synonym
- 2-(Nonafluorobutyl)ethyl iodide Synonym
- 1-Iodo-2-(perfluorobutyl)ethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 373.98 g/mol | CAS Common Chemistry |
| 373.9839999999999 g/mol | RDKit | |
| 373.984 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 373.921402108 g/mol | RDKit |
| Boiling Point | 81 °C @ 100 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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100
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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 = 373.98 g/mol. Edit any field — others recompute live.
