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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
Names and Synonyms:
Isoflurane
Ethane, 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-
Ether, 1-chloro-2,2,2-trifluoroethyl difluoromethyl
2-Chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane
Forane
Difluoromethyl 1-chloro-2,2,2-trifluoroethyl ether
1-Chloro-2,2,2-trifluoroethyl difluoromethyl ether
Isoflurane
R-E 235da1
(±)-Isoflurane
HCFE 235da2
Forene
Aerrane
Compound 469
IsoFlo
IsoFlo (anesthetic)
Isoforine
Attane
Isorrane
Isoba
Isofor
Escain
Identifiers:
SMILES:
FC(F)OC(Cl)C(F)(F)F
InChI:
InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H
Key Properties
Boiling Point
48.5 °C
CAS Common Chemistry
Melting Point
48.5 °C
CAS Common Chemistry
Density
1.50 g/cm³
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 | 184.49 g/mol | CAS Common Chemistry |
| 184.49099999999996 g/mol | RDKit | |
| 183.971433464 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 22.785 | RDKit |
