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Molecule
1,1,1-Trifluoro-2-Iodoethane
CAS: 353-83-3 · C2H2F3I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 353-83-3
- Molecular Formula
- C2H2F3I
- Molecular Mass
- 209.94 g/mol
Identifiers
CAS Registry Number
353-83-3
SMILES
FC(F)(F)CI
InChI Key
RKOUFQLNMRAACI-UHFFFAOYSA-N
InChI
InChI=1S/C2H2F3I/c3-2(4,5)1-6/h1H2
Names and Synonyms
- 1,1,1-Trifluoro-2-Iodoethane Synonym
- Ethane, 1,1,1-trifluoro-2-iodo- Synonym
- 1,1,1-Trifluoro-2-iodoethane Synonym
- 2,2,2-Trifluoroethyl iodide Synonym
- 1-Iodo-2,2,2-trifluoroethane Synonym
- 2,2,2-Trifluoro-1-iodoethane Synonym
- 2-Iodo-1,1,1-trifluoroethane Synonym
- 2,2,2-Trifluoroiodoethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.94 g/mol | CAS Common Chemistry |
| 209.936 g/mol | RDKit | |
| Density | 1.99 g/cm³ | CAS Common Chemistry |
| 1.989 g/cm3 @ 23 °C | CAS Common Chemistry | |
| Boiling Point | 54.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)CI | CAS Common Chemistry |
| InChI | InChI=1S/C2H2F3I/c3-2(4,5)1-6/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RKOUFQLNMRAACI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1-Trifluoro-2-iodoethane | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.9836999999999998 | RDKit |
| 1.9837 | RDKit | |
| Molar Refractivity | 24.941999999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 209.915332724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 209.94 g/mol; density = 1.990 g/mL. Edit any field — others recompute live.
