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Molecule
1,1,1,2,2-Pentafluoro-4-Iodobutane
CAS: 40723-80-6 · C4H4F5I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 40723-80-6
- Molecular Formula
- C4H4F5I
- Molecular Mass
- 273.97 g/mol
Identifiers
CAS Registry Number
40723-80-6
SMILES
FC(F)(F)C(F)(F)CCI
InChI Key
PPXVPFPTMXFUDE-UHFFFAOYSA-N
InChI
InChI=1S/C4H4F5I/c5-3(6,1-2-10)4(7,8)9/h1-2H2
Names and Synonyms
- 1,1,1,2,2-Pentafluoro-4-Iodobutane Systematic Name
- Butane, 1,1,1,2,2-pentafluoro-4-iodo- Synonym
- 1,1,1,2,2-Pentafluoro-4-iodobutane Synonym
- 3,3,4,4,4-Pentafluorobutyl iodide Synonym
- 2-(Perfluoroethyl)ethyl iodide Synonym
- 4-Iodo-1,1,1,2,2-pentafluorobutane Synonym
- Perfluoroethylethyl iodide Synonym
- 1,1,2,2-Tetrahydroperfluorobutyl iodide Synonym
- 1-Iodo-3,3,4,4,4-pentafluorobutane Synonym
- 3,3,4,4,4-Pentafluoro-1-iodobutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.97 g/mol | CAS Common Chemistry |
| Boiling Point | 100 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)CCI | CAS Common Chemistry |
| InChI | InChI=1S/C4H4F5I/c5-3(6,1-2-10)4(7,8)9/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PPXVPFPTMXFUDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1,2,2-Pentafluoro-4-iodobutane | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.0091 | RDKit |
| Molar Refractivity | 34.50600000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 273.927789228 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
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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 = 273.97 g/mol. Edit any field — others recompute live.
