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1-Chloro-1,1,2-Trifluoro-2-Iodoethane
CAS: 354-26-7 | C2HClF3I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
354-26-7
Molecular Formula:
C2HClF3I
Molecular Mass:
244.38 g/mol
Names and Synonyms:
1-Chloro-1,1,2-Trifluoro-2-Iodoethane
Ethane, 1-chloro-1,1,2-trifluoro-2-iodo-
1-Chloro-1,1,2-trifluoro-2-iodoethane
1-Iodo-2-chloro-1,2,2-trifluoroethane
1-Chloro-2-iodo-1,1,2-trifluoroethane
Identifiers:
SMILES:
FC(I)C(F)(F)Cl
InChI:
InChI=1S/C2HClF3I/c3-2(5,6)1(4)7/h1H
Key Properties
Boiling Point
77 °C @ Press: 630 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 | 244.38 g/mol | CAS Common Chemistry |
| 244.38099999999997 g/mol | RDKit | |
| 243.876360372 g/mol | RDKit | |
| Density | 2.18 g/cm³ | CAS Common Chemistry |
| 2.181 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 77 °C @ Press: 630 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(I)C(F)(F)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2HClF3I/c3-2(5,6)1(4)7/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=XONGRFUEHPBOBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-1,1,2-trifluoro-2-iodoethane | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 2.5486000000000004 | RDKit |
| Molar Refractivity | 29.715999999999998 | RDKit |
