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Molecule
2-Chloro-1,1,2-Trifluoro-1-Methoxyethane
CAS: 425-87-6 · C3H4ClF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 425-87-6
- Molecular Formula
- C3H4ClF3O
- Molecular Mass
- 148.51 g/mol
Identifiers
CAS Registry Number
425-87-6
SMILES
COC(F)(F)C(F)Cl
InChI Key
KKXBMWAROXAWSZ-UHFFFAOYSA-N
InChI
InChI=1S/C3H4ClF3O/c1-8-3(6,7)2(4)5/h2H,1H3
Names and Synonyms
- 2-Chloro-1,1,2-Trifluoro-1-Methoxyethane Synonym
- Ethane, 2-chloro-1,1,2-trifluoro-1-methoxy- Synonym
- Ether, 2-chloro-1,1,2-trifluoroethyl methyl Synonym
- 2-Chloro-1,1,2-trifluoro-1-methoxyethane Synonym
- 2-Chloro-1,1,2-trifluoroethyl methyl ether Synonym
- 1-Chloro-1,2,2-trifluoro-2-methoxyethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.51 g/mol | CAS Common Chemistry |
| 148.51100000000002 g/mol | RDKit | |
| 148.511 g/mol | RDKit | |
| 148.508 g/mol | chempirical lib | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.3636 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 70.6 °C | CAS Common Chemistry |
| Canonical SMILES | FC(Cl)C(F)(F)OC | CAS Common Chemistry |
| InChI | InChI=1S/C3H4ClF3O/c1-8-3(6,7)2(4)5/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KKXBMWAROXAWSZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-1,1,2-trifluoro-1-methoxyethane | 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 | 1.76 | RDKit |
| Molar Refractivity | 22.704999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 147.990277088 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.
External Resources
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MW = 148.51 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
