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Isoflurothyl
CAS: 13171-18-1 | C4H4F6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13171-18-1
Molecular Formula:
C4H4F6O
Molecular Mass:
182.06 g/mol
Names and Synonyms:
Isoflurothyl
Propane, 1,1,1,3,3,3-hexafluoro-2-methoxy-
Ether, methyl 2,2,2-trifluoro-1-(trifluoromethyl)ethyl
1,1,1,3,3,3-Hexafluoro-2-methoxypropane
Hexafluoroisopropyl methyl ether
Bis(trifluoromethyl)methyl methyl ether
1,1,1,3,3,3-Hexafluoroisopropyl methyl ether
Isoindoklon
356mmzEβγ
Iso-flurothyl
1-Methoxy-1-trifluoromethyl-2,2,2-trifluoroethane
HFE 356mmz
1-(Trifluoromethyl)-2,2,2-trifluoroethyl methyl ether
Methyl 1-(trifluoromethyl)-2,2,2-trifluoroethyl ether
Identifiers:
SMILES:
COC(C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C4H4F6O/c1-11-2(3(5,6)7)4(8,9)10/h2H,1H3
Key Properties
Boiling Point
50.0-50.5 °C
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 | 182.06 g/mol | CAS Common Chemistry |
| 182.063 g/mol | RDKit | |
| 182.016634068 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isoflurothyl | CAS Common Chemistry |
| Boiling Point | 50.0-50.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(OC)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4H4F6O/c1-11-2(3(5,6)7)4(8,9)10/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VNXYDFNVQBICRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexafluoroisopropyl methyl ether | CAS Common Chemistry |
| Isoflurothyl | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.1260000000000003 | RDKit |
| Molar Refractivity | 22.906999999999996 | RDKit |
