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Molecule
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
Identifiers
CAS Registry Number
76-38-0
SMILES
COC(F)(F)C(Cl)Cl
InChI Key
RFKMCNOHBTXSMU-UHFFFAOYSA-N
InChI
InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3
Names and Synonyms
- Methoxyflurane Common Name
- Ethane, 2,2-dichloro-1,1-difluoro-1-methoxy- Synonym
- Ether, 2,2-dichloro-1,1-difluoroethyl methyl Synonym
- 2,2-Dichloro-1,1-difluoro-1-methoxyethane Synonym
- 2,2-Dichloro-1,1-difluoroethyl methyl ether Synonym
- 1,1-Dichloro-2,2-difluoro-2-methoxyethane Synonym
- Methoxane Synonym
- Methoxyfluran Synonym
- Methoxyflurane Synonym
- Methyl 1,1-difluoro-2,2-dichloroethyl ether Synonym
- Penthrane Synonym
- Pentrane Synonym
- Inhalan Synonym
- Metoxfluran Synonym
- Metoxifluran Synonym
- Pentran Synonym
- Analgizer Synonym
- Anecotan Synonym
- Methoflurane Synonym
- Metofane Synonym
- NSC 110432 Synonym
- DA 759 Synonym
- Penthrox Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.97 g/mol | CAS Common Chemistry |
| 164.966 g/mol | RDKit | |
| 164.96 g/mol | chempirical lib | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.4226 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 163.960726548 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 164.97 g/mol; density = 1.420 g/mL. Edit any field — others recompute live.
