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Molecule
1,1,2,2-Tetrafluoro-3-Iodopropane
CAS: 679-87-8 · C3H3F4I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 679-87-8
- Molecular Formula
- C3H3F4I
- Molecular Mass
- 241.95 g/mol
Identifiers
CAS Registry Number
679-87-8
SMILES
FC(F)C(F)(F)CI
InChI Key
VOUMUNAZCCDSHT-UHFFFAOYSA-N
InChI
InChI=1S/C3H3F4I/c4-2(5)3(6,7)1-8/h2H,1H2
Names and Synonyms
- 1,1,2,2-Tetrafluoro-3-Iodopropane Synonym
- Propane, 1,1,2,2-tetrafluoro-3-iodo- Synonym
- 1,1,2,2-Tetrafluoro-3-iodopropane Synonym
- 2,2,3,3-Tetrafluoropropyl iodide Synonym
- 2,2,3,3-Tetrafluoro-1-iodopropane Synonym
- 1-Iodo-2,2,3,3-tetrafluoropropane Synonym
- 3-Iodo-1,1,2,2-tetrafluoropropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.95 g/mol | CAS Common Chemistry |
| 241.953 g/mol | RDKit | |
| Boiling Point | 95 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)C(F)(F)CI | CAS Common Chemistry |
| InChI | InChI=1S/C3H3F4I/c4-2(5)3(6,7)1-8/h2H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VOUMUNAZCCDSHT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,2,2-Tetrafluoro-3-iodopropane | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.3218000000000005 | RDKit |
| 2.3218 | RDKit | |
| Molar Refractivity | 29.837999999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 241.921560976 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
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.
External Resources
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MW = 241.95 g/mol. Edit any field — others recompute live.
