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Allyl Trifluoroacetate
CAS: 383-67-5 | C5H5F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
383-67-5
Molecular Formula:
C5H5F3O2
Molecular Mass:
154.09 g/mol
Names and Synonyms:
Allyl Trifluoroacetate
Acetic acid, 2,2,2-trifluoro-, 2-propen-1-yl ester
Acetic acid, trifluoro-, allyl ester
Acetic acid, trifluoro-, 2-propenyl ester
Allyl trifluoroacetate
NSC 20943
Allyl-2,2,2-trifluoroacetate
2-Propenyl 2,2,2-Trifluoroacetate
Identifiers:
SMILES:
C=CCOC(=O)C(F)(F)F
InChI:
InChI=1S/C5H5F3O2/c1-2-3-10-4(9)5(6,7)8/h2H,1,3H2
Key Properties
Boiling Point
66-67 °C
CAS Common Chemistry
Density
1.17 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 | 1.17 g/cm³ | CAS Common Chemistry |
| 1.168 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 66-67 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H5F3O2/c1-2-3-10-4(9)5(6,7)8/h2H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XIVPVSIDXBTZLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Allyl trifluoroacetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.2779 | RDKit |
| Molar Refractivity | 27.210999999999995 | RDKit |
