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Molecule
Fluroxene
CAS: 406-90-6 · C4H5F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 406-90-6
- Molecular Formula
- C4H5F3O
- Molecular Mass
- 126.08 g/mol
Identifiers
CAS Registry Number
406-90-6
SMILES
C=COCC(F)(F)F
InChI Key
DLEGDLSLRSOURQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2
Names and Synonyms
- Fluroxene Common Name
- Ethene, (2,2,2-trifluoroethoxy)- Synonym
- Ether, 2,2,2-trifluoroethyl vinyl Synonym
- (2,2,2-Trifluoroethoxy)ethene Synonym
- Fluoromar Synonym
- Fluoroxene Synonym
- Fluroxene Synonym
- 2,2,2-Trifluoroethyl vinyl ether Synonym
- Trifluoroethyl vinyl ether Synonym
- 2-Ethenoxy-1,1,1-trifluoroethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.08 g/mol | CAS Common Chemistry |
| 126.07700000000001 g/mol | RDKit | |
| 126.077 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.135 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 42.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)COC=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DLEGDLSLRSOURQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fluroxene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.7087999999999999 | RDKit |
| 1.7088 | RDKit | |
| Molar Refractivity | 22.203999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 126.02924944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 126.08 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5F3O.
