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Acetic Acid, 2,2,2-Trifluoro-, 2,2,2-Trifluoroethyl Ester
CAS: 407-38-5 | C4H2F6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
407-38-5
Molecular Formula:
C4H2F6O2
Molecular Mass:
196.05 g/mol
Names and Synonyms:
Acetic Acid, 2,2,2-Trifluoro-, 2,2,2-Trifluoroethyl Ester
Acetic acid, 2,2,2-trifluoro-, 2,2,2-trifluoroethyl ester
Acetic acid, trifluoro-, 2,2,2-trifluoroethyl ester
Ethanol, 2,2,2-trifluoro-, trifluoroacetate
2,2,2-Trifluoroethyl trifluoroacetate
Trifluoroethyl trifluoroacetate
2,2,2-Trifluoroethyl 2,2,2-trifluoroacetate
Trifluoroacetic acid 2,2,2-trifluoroethyl ester
Identifiers:
SMILES:
O=C(OCC(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C4H2F6O2/c5-3(6,7)1-12-2(11)4(8,9)10/h1H2
Key Properties
Boiling Point
55 °C
CAS Common Chemistry
Melting Point
-65.5 °C
CAS Common Chemistry
Density
1.47 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 | 196.05 g/mol | CAS Common Chemistry |
| 196.046 g/mol | RDKit | |
| 195.995898624 g/mol | RDKit | |
| Density | 1.47 g/cm³ | CAS Common Chemistry |
| 1.4725 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Boiling Point | 55 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4H2F6O2/c5-3(6,7)1-12-2(11)4(8,9)10/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZKUJOCJJXCPCFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -65.5 °C | CAS Common Chemistry |
| Name | Acetic acid, 2,2,2-trifluoro-, 2,2,2-trifluoroethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.6542000000000001 | RDKit |
| Molar Refractivity | 23.069 | RDKit |
