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Molecule
2-(Trifluoromethyl)Oxirane
CAS: 359-41-1 · C3H3F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 359-41-1
- Molecular Formula
- C3H3F3O
- Molecular Mass
- 112.05 g/mol
Identifiers
CAS Registry Number
359-41-1
SMILES
FC(F)(F)C1CO1
InChI Key
AQZRARFZZMGLHL-UHFFFAOYSA-N
InChI
InChI=1S/C3H3F3O/c4-3(5,6)2-1-7-2/h2H,1H2
Names and Synonyms
- 2-(Trifluoromethyl)Oxirane Systematic Name
- Oxirane, 2-(trifluoromethyl)- Synonym
- Propane, 2,3-epoxy-1,1,1-trifluoro- Synonym
- Oxirane, (trifluoromethyl)- Synonym
- 2-(Trifluoromethyl)oxirane Synonym
- 1,2-Epoxy-3,3,3-trifluoropropane Synonym
- 3,3,3-Trifluoro-1,2-epoxypropane Synonym
- 3,3,3-Trifluoropropene oxide Synonym
- 3,3,3-Trifluoropropene epoxide Synonym
- 3,3,3-Trifluoropropylene oxide Synonym
- Trifluoromethyloxirane Synonym
- 1,1,1-Trifluoro-2,3-epoxypropane Synonym
- 2-Trifluoromethyloxirane Synonym
- Trifluoroepoxypropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.05 g/mol | CAS Common Chemistry |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.382 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | FC(F)(F)C1OC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3F3O/c4-3(5,6)2-1-7-2/h2H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AQZRARFZZMGLHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Trifluoromethyl)oxirane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.53 Ų | RDKit |
| LogP | 0.9474999999999998 | RDKit |
| 0.9475 | RDKit | |
| Molar Refractivity | 15.795 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 112.013599376 g/mol | RDKit |
| Boiling Point | 39.1-39.3 °C @ 748.3 Torr | CAS Common Chemistry |
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 = 112.05 g/mol; density = 1.380 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H3F3O.
