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Enflurane
CAS: 13838-16-9 | C3H2ClF5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13838-16-9
Molecular Formula:
C3H2ClF5O
Molecular Mass:
184.49 g/mol
Names and Synonyms:
Enflurane
Ethane, 2-chloro-1-(difluoromethoxy)-1,1,2-trifluoro-
Ether, 2-chloro-1,1,2-trifluoroethyl difluoromethyl
2-Chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane
Compound 347
Ethrane
Enflurane
Ohio 347
347
2-Chloro-1,1,2-trifluoroethyl difluoromethyl ether
2-Chloro-1,1,2-trifluoro-1-difluoromethoxyethane
R-E 235ca2
(±)-Enflurane
Methylflurether
Alyrane
Anesthetic Compound No. 347
NSC 115944
Efrane
Identifiers:
SMILES:
FC(F)OC(F)(F)C(F)Cl
InChI:
InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H
Key Properties
Boiling Point
56.5 °C
CAS Common Chemistry
Density
1.52 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 |
| 184.491 g/mol | RDKit | |
| 183.971433464 g/mol | RDKit | |
| Density | 1.52 g/cm³ | CAS Common Chemistry |
| 1.52 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 56.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)OC(F)(F)C(F)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=JPGQOUSTVILISH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Enflurane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.3528000000000002 | RDKit |
| Molar Refractivity | 22.784999999999997 | RDKit |
