Back to Search
Ethane, 1,1-Difluoro-2-Iodo-
CAS: 598-39-0 | C2H3F2I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
598-39-0
Molecular Formula:
C2H3F2I
Molecular Mass:
191.95 g/mol
Names and Synonyms:
Ethane, 1,1-Difluoro-2-Iodo-
Ethane, 1,1-difluoro-2-iodo-
1,1-Difluoro-2-iodoethane
2,2-Difluoroethyl iodide
1-Iodo-2,2-difluoroethane
2-Iodo-1,1-difluoroethane
Identifiers:
SMILES:
FC(F)CI
InChI:
InChI=1S/C2H3F2I/c3-2(4)1-5/h2H,1H2
Key Properties
Boiling Point
86.8-87.1 °C @ Press: 740 Torr
CAS Common Chemistry
Density
2.18 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.95 g/mol | CAS Common Chemistry |
| 191.946 g/mol | RDKit | |
| 191.924754536 g/mol | RDKit | |
| Density | 2.18 g/cm³ | CAS Common Chemistry |
| 2.18 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 86.8-87.1 °C @ Press: 740 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)CI | CAS Common Chemistry |
| InChI | InChI=1S/C2H3F2I/c3-2(4)1-5/h2H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VMFCTZUYOILUMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethane, 1,1-difluoro-2-iodo- | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 1.6864999999999999 | RDKit |
| Molar Refractivity | 24.890999999999995 | RDKit |
