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Molecule
1-Propen-2-Ol, 3,3,3-Trifluoro-, 2-Acetate
CAS: 2247-91-8 · C5H5F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2247-91-8
- Molecular Formula
- C5H5F3O2
- Molecular Mass
- 154.09 g/mol
Identifiers
CAS Registry Number
2247-91-8
SMILES
C=C(OC(C)=O)C(F)(F)F
InChI Key
VOKGSDIHTCTXDS-UHFFFAOYSA-N
InChI
InChI=1S/C5H5F3O2/c1-3(5(6,7)8)10-4(2)9/h1H2,2H3
Names and Synonyms
- 1-Propen-2-Ol, 3,3,3-Trifluoro-, 2-Acetate Systematic Name
- 1-Propen-2-ol, 3,3,3-trifluoro-, 2-acetate Synonym
- 1-Propen-2-ol, 3,3,3-trifluoro-, acetate Synonym
- α-Trifluoromethylvinyl acetate Synonym
- 1,1,1-Trifluoro-2-propen-2-yl acetate Synonym
- 1-(Trifluoromethyl)vinyl acetate Synonym
- 1,1,1-Trifluoro-2-(acetyloxy)-2-propene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.09 g/mol | CAS Common Chemistry |
| 154.087 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2119 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 86.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(=C)C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H5F3O2/c1-3(5(6,7)8)10-4(2)9/h1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VOKGSDIHTCTXDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Propen-2-ol, 3,3,3-trifluoro-, 2-acetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.6255 | RDKit |
| Molar Refractivity | 26.960999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 154.02416406 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
External Resources
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MW = 154.09 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5F3O2.
