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Molecule
Isoflurane
CAS: 26675-46-7 · C3H2ClF5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 26675-46-7
- Molecular Formula
- C3H2ClF5O
- Molecular Mass
- 184.49 g/mol
Identifiers
CAS Registry Number
26675-46-7
SMILES
FC(F)OC(Cl)C(F)(F)F
InChI Key
PIWKPBJCKXDKJR-UHFFFAOYSA-N
InChI
InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H
Names and Synonyms
- Isoflurane Synonym
- Ethane, 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro- Synonym
- Ether, 1-chloro-2,2,2-trifluoroethyl difluoromethyl Synonym
- 2-Chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane Synonym
- Forane Synonym
- Difluoromethyl 1-chloro-2,2,2-trifluoroethyl ether Synonym
- 1-Chloro-2,2,2-trifluoroethyl difluoromethyl ether Synonym
- Isoflurane Synonym
- R-E 235da1 Synonym
- (±)-Isoflurane Synonym
- HCFE 235da2 Synonym
- Forene Synonym
- Aerrane Synonym
- Compound 469 Synonym
- IsoFlo Synonym
- IsoFlo (anesthetic) Synonym
- Isoforine Synonym
- Attane Synonym
- Isorrane Synonym
- Isoba Synonym
- Isofor Synonym
- Escain Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.49 g/mol | CAS Common Chemistry |
| 184.49099999999996 g/mol | RDKit | |
| 184.491 g/mol | RDKit | |
| 184.488 g/mol | chempirical lib | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.5 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 48.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)OC(Cl)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=PIWKPBJCKXDKJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48.5 °C | CAS Common Chemistry |
| Name | Isoflurane | 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 | 2.3528000000000002 | RDKit |
| 2.3528 | RDKit | |
| Molar Refractivity | 22.785 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 183.971433464 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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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 = 184.49 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
