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Perfluorobutyl Iodide
CAS: 423-39-2 | C4F9I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
423-39-2
Molecular Formula:
C4F9I
Molecular Mass:
345.93 g/mol
Names and Synonyms:
Perfluorobutyl Iodide
Butane, 1,1,1,2,2,3,3,4,4-nonafluoro-4-iodo-
Butane, nonafluoro-1-iodo-
1,1,1,2,2,3,3,4,4-Nonafluoro-4-iodobutane
Perfluorobutyl iodide
Nonafluorobutyl iodide
1-Iodoperfluorobutane
Nonafluoro-1-iodobutane
1-Iodononafluorobutane
Perfluoro-n-butyl iodide
1,1,2,2,3,3,4,4,4-Nonafluoro-1-iodobutane
4-Iodoperfluorobutane
Nonafluoro-n-butyl iodide
1-Iodo-1,1,2,2,3,3,4,4,4-nonafluorobutane
Identifiers:
SMILES:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)I
InChI:
InChI=1S/C4F9I/c5-1(6,3(9,10)11)2(7,8)4(12,13)14
Key Properties
Boiling Point
67 °C
CAS Common Chemistry
Melting Point
-68 °C
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 | 345.93 g/mol | CAS Common Chemistry |
| 345.92999999999995 g/mol | RDKit | |
| 345.89010198 g/mol | RDKit | |
| Boiling Point | 67 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)I | CAS Common Chemistry |
| InChI | InChI=1S/C4F9I/c5-1(6,3(9,10)11)2(7,8)4(12,13)14 | CAS Common Chemistry |
| InChI Key | InChIKey=PGRFXXCKHGIFSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -68 °C | CAS Common Chemistry |
| Name | Perfluorobutyl iodide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.8470999999999997 | RDKit |
| Molar Refractivity | 34.916 | RDKit |
