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Molecule
Perfluoropropyl Iodide
CAS: 754-34-7 · C3F7I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 754-34-7
- Molecular Formula
- C3F7I
- Molecular Mass
- 295.92 g/mol
Identifiers
CAS Registry Number
754-34-7
SMILES
FC(F)(F)C(F)(F)C(F)(F)I
InChI Key
XTGYEAXBNRVNQU-UHFFFAOYSA-N
InChI
InChI=1S/C3F7I/c4-1(5,2(6,7)8)3(9,10)11
Names and Synonyms
- Perfluoropropyl Iodide Common Name
- Propane, 1,1,1,2,2,3,3-heptafluoro-3-iodo- Synonym
- Propane, heptafluoro-1-iodo- Synonym
- 1,1,1,2,2,3,3-Heptafluoro-3-iodopropane Synonym
- Heptafluoro-1-iodopropane Synonym
- 1-Iodoperfluoropropane Synonym
- Perfluoropropyl iodide Synonym
- 1-Iodoheptafluoropropane Synonym
- Heptafluoropropyl iodide Synonym
- n-Heptafluoropropyl iodide Synonym
- R 217I1 Synonym
- 1,1,2,2,3,3,3-Heptafluoro-1-iodopropane Synonym
- NSC 66409 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.92 g/mol | CAS Common Chemistry |
| 295.923 g/mol | RDKit | |
| Density | 2.06 g/cm³ | CAS Common Chemistry |
| 2.0626 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 41.2 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)I | CAS Common Chemistry |
| InChI | InChI=1S/C3F7I/c4-1(5,2(6,7)8)3(9,10)11 | CAS Common Chemistry |
| InChI Key | InChIKey=XTGYEAXBNRVNQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -95 °C | CAS Common Chemistry |
| Name | Perfluoropropyl iodide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.2117999999999998 | RDKit |
| 3.2118 | RDKit | |
| Molar Refractivity | 29.969 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 295.89329554 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 295.92 g/mol; density = 2.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3F7I.
