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Ethenyl 2,2,2-Trifluoroacetate
CAS: 433-28-3 | C4H3F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
433-28-3
Molecular Formula:
C4H3F3O2
Molecular Mass:
140.06 g/mol
Names and Synonyms:
Ethenyl 2,2,2-Trifluoroacetate
Acetic acid, 2,2,2-trifluoro-, ethenyl ester
Acetic acid, trifluoro-, vinyl ester
Acetic acid, trifluoro-, ethenyl ester
Ethenyl 2,2,2-trifluoroacetate
Vinyl trifluoroacetate
Identifiers:
SMILES:
C=COC(=O)C(F)(F)F
InChI:
InChI=1S/C4H3F3O2/c1-2-9-3(8)4(5,6)7/h2H,1H2
Key Properties
Boiling Point
39.5-40.5 °C
CAS Common Chemistry
Density
1.20 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 | 140.06 g/mol | CAS Common Chemistry |
| 140.008513996 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.2031 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 39.5-40.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4H3F3O2/c1-2-9-3(8)4(5,6)7/h2H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBGRMWIREQJHPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethenyl 2,2,2-trifluoroacetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.2354 | RDKit |
| Molar Refractivity | 22.343999999999998 | RDKit |
