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Molecule
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
Identifiers
CAS Registry Number
13171-18-1
SMILES
COC(C(F)(F)F)C(F)(F)F
InChI Key
VNXYDFNVQBICRO-UHFFFAOYSA-N
InChI
InChI=1S/C4H4F6O/c1-11-2(3(5,6)7)4(8,9)10/h2H,1H3
Names and Synonyms
- Isoflurothyl Common Name
- Propane, 1,1,1,3,3,3-hexafluoro-2-methoxy- Synonym
- Ether, methyl 2,2,2-trifluoro-1-(trifluoromethyl)ethyl Synonym
- 1,1,1,3,3,3-Hexafluoro-2-methoxypropane Synonym
- Hexafluoroisopropyl methyl ether Synonym
- Bis(trifluoromethyl)methyl methyl ether Synonym
- 1,1,1,3,3,3-Hexafluoroisopropyl methyl ether Synonym
- Isoindoklon Synonym
- 356mmzEβγ Synonym
- Iso-flurothyl Synonym
- 1-Methoxy-1-trifluoromethyl-2,2,2-trifluoroethane Synonym
- HFE 356mmz Synonym
- 1-(Trifluoromethyl)-2,2,2-trifluoroethyl methyl ether Synonym
- Methyl 1-(trifluoromethyl)-2,2,2-trifluoroethyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.06 g/mol | CAS Common Chemistry |
| 182.063 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 |
| 2.126 | RDKit | |
| Molar Refractivity | 22.906999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 182.016634068 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 = 182.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4F6O.
