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2-(Trifluoromethyl)Oxirane
CAS: 359-41-1 | C3H3F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
359-41-1
Molecular Formula:
C3H3F3O
Molecular Weight:
112.05 g/mol
Names and Synonyms:
2-(Trifluoromethyl)Oxirane
Trifluoroepoxypropane
2-Trifluoromethyloxirane
1,1,1-Trifluoro-2,3-epoxypropane
Trifluoromethyloxirane
3,3,3-Trifluoropropylene oxide
3,3,3-Trifluoropropene epoxide
3,3,3-Trifluoropropene oxide
3,3,3-Trifluoro-1,2-epoxypropane
1,2-Epoxy-3,3,3-trifluoropropane
2-(Trifluoromethyl)oxirane
Oxirane, (trifluoromethyl)-
Propane, 2,3-epoxy-1,1,1-trifluoro-
Oxirane, 2-(trifluoromethyl)-
Identifiers:
SMILES:
FC(F)(F)C1CO1
InChI:
InChI=1S/C3H3F3O/c4-3(5,6)2-1-7-2/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 | 112.05 g/mol | Legacy Database |
| density | 1.38 g/cm³ | Legacy Database |
| cas-boiling-point | 39.1-39.3 °C @ Press: 748.3 Torr None | Legacy Database |
| cas-canonical-smile | FC(F)(F)C1OC1 None | Legacy Database |
| cas-density | 1.382 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H3F3O/c4-3(5,6)2-1-7-2/h2H,1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=AQZRARFZZMGLHL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-(Trifluoromethyl)oxirane None | Legacy Database |
| LogP | 0.9474999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.05 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.013599376 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 15.795 | RDKit |
