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Molecule
Perfluoroisopropyl Iodide
CAS: 677-69-0 · C3F7I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 677-69-0
- Molecular Formula
- C3F7I
- Molecular Mass
- 295.92 g/mol
Identifiers
CAS Registry Number
677-69-0
SMILES
FC(F)(F)C(F)(I)C(F)(F)F
InChI Key
BBZVTTKMXRPMHZ-UHFFFAOYSA-N
InChI
InChI=1S/C3F7I/c4-1(11,2(5,6)7)3(8,9)10
Names and Synonyms
- Perfluoroisopropyl Iodide Synonym
- Propane, 1,1,1,2,3,3,3-heptafluoro-2-iodo- Synonym
- Propane, heptafluoro-2-iodo- Synonym
- 1,1,1,2,3,3,3-Heptafluoro-2-iodopropane Synonym
- Perfluoroisopropyl iodide Synonym
- Heptafluoroisopropyl iodide Synonym
- Heptafluoro-2-iodopropane Synonym
- Perfluoro-2-iodopropane Synonym
- 2-Iodoheptafluoropropane Synonym
- Isoheptafluoropropyliodide Synonym
- 2-Iodoperfluoropropane Synonym
- Bis(trifluoromethyl)fluoroiodomethane Synonym
- Fluoro(iodo)bis(trifluoromethyl)methane Synonym
- 2-Iodo-1,1,1,2,3,3,3-heptafluoropropane Synonym
- 1,1,1,2,3,3,3-Heptafluoropropan-2-yl iodide 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 | 2.10 g/cm³ | CAS Common Chemistry |
| 2.0990 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 40 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(I)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3F7I/c4-1(11,2(5,6)7)3(8,9)10 | CAS Common Chemistry |
| InChI Key | InChIKey=BBZVTTKMXRPMHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Perfluoroisopropyl iodide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.2117999999999998 | RDKit |
| 3.2118 | RDKit | |
| Molar Refractivity | 29.969000000000005 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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
External Resources
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MW = 295.92 g/mol; density = 2.100 g/mL. Edit any field — others recompute live.
