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Methoxyflurane
CAS: 76-38-0 | C3H4Cl2F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76-38-0
Molecular Formula:
C3H4Cl2F2O
Molecular Mass:
164.97 g/mol
Names and Synonyms:
Methoxyflurane
Ethane, 2,2-dichloro-1,1-difluoro-1-methoxy-
Ether, 2,2-dichloro-1,1-difluoroethyl methyl
2,2-Dichloro-1,1-difluoro-1-methoxyethane
2,2-Dichloro-1,1-difluoroethyl methyl ether
1,1-Dichloro-2,2-difluoro-2-methoxyethane
Methoxane
Methoxyfluran
Methoxyflurane
Methyl 1,1-difluoro-2,2-dichloroethyl ether
Penthrane
Pentrane
Inhalan
Metoxfluran
Metoxifluran
Pentran
Analgizer
Anecotan
Methoflurane
Metofane
NSC 110432
DA 759
Penthrox
Identifiers:
SMILES:
COC(F)(F)C(Cl)Cl
InChI:
InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3
Key Properties
Boiling Point
105 °C
CAS Common Chemistry
Melting Point
-35 °C
CAS Common Chemistry
Density
1.42 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 | 164.97 g/mol | CAS Common Chemistry |
| 164.966 g/mol | RDKit | |
| 163.960726548 g/mol | RDKit | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.4226 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 105 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(OC)C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RFKMCNOHBTXSMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -35 °C | CAS Common Chemistry |
| Name | Methoxyflurane | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.0293 | RDKit |
| Molar Refractivity | 27.449999999999996 | RDKit |
