Back to Search
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 Weight:
154.087 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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.087 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.02416406 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 26.3 Ų | RDKit |
| Physical Properties | LogP | 1.2779 | RDKit |
| cas-boiling-point | 66-67 °C | Legacy Database | |
| molecular_mass | 154.09 g/mol | Legacy Database | |
| density | 1.17 g/cm³ | Legacy Database | |
| cas-canonical-smile | O=C(OCC=C)C(F)(F)F | Legacy Database | |
| cas-density | 1.168 g/cm3 @ Temp: 25 °C | Legacy Database | |
| cas-inchi | InChI=1S/C5H5F3O2/c1-2-3-10-4(9)5(6,7)8/h2H,1,3H2 | Legacy Database | |
| cas-inchi-key | InChIKey=XIVPVSIDXBTZLM-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Allyl trifluoroacetate | Legacy Database | |
| Molar | Molar Refractivity | 27.210999999999995 | RDKit |
