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Molecule
Desflurane
CAS: 57041-67-5 · C3H2F6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57041-67-5
- Molecular Formula
- C3H2F6O
- Molecular Mass
- 168.04 g/mol
Identifiers
CAS Registry Number
57041-67-5
SMILES
FC(F)OC(F)C(F)(F)F
InChI Key
DPYMFVXJLLWWEU-UHFFFAOYSA-N
InChI
InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H
Names and Synonyms
- Desflurane Common Name
- Ethane, 2-(difluoromethoxy)-1,1,1,2-tetrafluoro- Synonym
- 2-(Difluoromethoxy)-1,1,1,2-tetrafluoroethane Synonym
- I 653 Synonym
- Desflurane Synonym
- R-E 236ea1 Synonym
- HFE 236 Synonym
- Difluoromethyl 1,2,2,2-tetrafluoroethyl ether Synonym
- Suprane Synonym
- HFE 236eaEbg Synonym
- 1,2,2,2-Tetrafluoroethyl difluoromethyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.04 g/mol | CAS Common Chemistry |
| 168.03599999999997 g/mol | RDKit | |
| 168.036 g/mol | RDKit | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.5 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 23.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)OC(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=DPYMFVXJLLWWEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Desflurane | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.0835 | RDKit |
| Molar Refractivity | 18.04 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 168.000984004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 168.04 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H2F6O.
