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2,2,2-Trifluoroethyl Difluoromethyl Ether
CAS: 1885-48-9 | C3H3F5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1885-48-9
Molecular Formula:
C3H3F5O
Molecular Weight:
150.046 g/mol
Names and Synonyms:
2,2,2-Trifluoroethyl Difluoromethyl Ether
RE 245
E 245
HFE 245mf
HFE 245fa2
R-E 245fa1
HFC-E 245
2,2,2-Trifluoroethyl difluoromethyl ether
Difluoromethyl 2,2,2-trifluoroethyl ether
2-(Difluoromethoxy)-1,1,1-trifluoroethane
Ether, difluoromethyl 2,2,2-trifluoroethyl
Ethane, 2-(difluoromethoxy)-1,1,1-trifluoro-
Identifiers:
SMILES:
FC(F)OCC(F)(F)F
InChI:
InChI=1S/C3H3F5O/c4-2(5)9-1-3(6,7)8/h2H,1H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 150.05 g/mol | Legacy Database |
| cas-boiling-point | 29.3 °C None | Legacy Database |
| cas-canonical-smile | FC(F)OCC(F)(F)F None | Legacy Database |
| cas-inchi | InChI=1S/C3H3F5O/c4-2(5)9-1-3(6,7)8/h2H,1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZASBKNPRLPFSCA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,2,2-Trifluoroethyl difluoromethyl ether None | Legacy Database |
| LogP | 1.7879 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.046 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.010405816 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 18.011 | RDKit |
