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Molecule
Perfluorobutyl Iodide
CAS: 423-39-2 · C4F9I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 423-39-2
- Molecular Formula
- C4F9I
- Molecular Mass
- 345.93 g/mol
Identifiers
CAS Registry Number
423-39-2
SMILES
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)I
InChI Key
PGRFXXCKHGIFSV-UHFFFAOYSA-N
InChI
InChI=1S/C4F9I/c5-1(6,3(9,10)11)2(7,8)4(12,13)14
Names and Synonyms
- Perfluorobutyl Iodide Common Name
- Butane, 1,1,1,2,2,3,3,4,4-nonafluoro-4-iodo- Synonym
- Butane, nonafluoro-1-iodo- Synonym
- 1,1,1,2,2,3,3,4,4-Nonafluoro-4-iodobutane Synonym
- Perfluorobutyl iodide Synonym
- Nonafluorobutyl iodide Synonym
- 1-Iodoperfluorobutane Synonym
- Nonafluoro-1-iodobutane Synonym
- 1-Iodononafluorobutane Synonym
- Perfluoro-n-butyl iodide Synonym
- 1,1,2,2,3,3,4,4,4-Nonafluoro-1-iodobutane Synonym
- 4-Iodoperfluorobutane Synonym
- Nonafluoro-n-butyl iodide Synonym
- 1-Iodo-1,1,2,2,3,3,4,4,4-nonafluorobutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.93 g/mol | CAS Common Chemistry |
| 345.92999999999995 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 |
| 3.8471 | RDKit | |
| Molar Refractivity | 34.916 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 345.89010198 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 345.93 g/mol. Edit any field — others recompute live.
