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Acetic Acid, 2,2,2-Trifluoro-, Trimethylsilyl Ester
CAS: 400-53-3 | C5H9F3O2Si
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
400-53-3
Molecular Formula:
C5H9F3O2Si
Molecular Mass:
186.20 g/mol
Names and Synonyms:
Acetic Acid, 2,2,2-Trifluoro-, Trimethylsilyl Ester
Acetic acid, 2,2,2-trifluoro-, trimethylsilyl ester
Acetic acid, trifluoro-, trimethylsilyl ester
Silanol, trimethyl-, trifluoroacetate
Trimethyl(trifluoroacetato)silane
Trimethylsilyl trifluoroacetate
Trimethyl(trifluoroacetoxy)silane
(Trifluoroacetoxy)trimethylsilane
Identifiers:
SMILES:
C[Si](C)(C)OC(=O)C(F)(F)F
InChI:
InChI=1S/C5H9F3O2Si/c1-11(2,3)10-4(9)5(6,7)8/h1-3H3
Key Properties
Boiling Point
88-90 °C
CAS Common Chemistry
Density
1.08 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 | 186.20 g/mol | CAS Common Chemistry |
| 186.20499999999996 g/mol | RDKit | |
| 186.03239071800002 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.078 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 88-90 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O[Si](C)(C)C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H9F3O2Si/c1-11(2,3)10-4(9)5(6,7)8/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VIYXXANHGYSBLY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetic acid, 2,2,2-trifluoro-, trimethylsilyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.9267999999999998 | RDKit |
| Molar Refractivity | 35.493 | RDKit |
