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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
Names and Synonyms:
1-Propen-2-Ol, 3,3,3-Trifluoro-, 2-Acetate
1-Propen-2-ol, 3,3,3-trifluoro-, 2-acetate
1-Propen-2-ol, 3,3,3-trifluoro-, acetate
α-Trifluoromethylvinyl acetate
1,1,1-Trifluoro-2-propen-2-yl acetate
1-(Trifluoromethyl)vinyl acetate
1,1,1-Trifluoro-2-(acetyloxy)-2-propene
Identifiers:
SMILES:
C=C(OC(C)=O)C(F)(F)F
InChI:
InChI=1S/C5H5F3O2/c1-3(5(6,7)8)10-4(2)9/h1H2,2H3
Key Properties
Boiling Point
86.5 °C
CAS Common Chemistry
Density
1.21 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 | 154.09 g/mol | CAS Common Chemistry |
| 154.087 g/mol | RDKit | |
| 154.02416406 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2119 g/cm3 @ Temp: 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 | RDKit |
