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Isopropyl Trifluoroacetate
CAS: 400-38-4 | C5H7F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
400-38-4
Molecular Formula:
C5H7F3O2
Molecular Mass:
156.10 g/mol
Names and Synonyms:
Isopropyl Trifluoroacetate
Acetic acid, 2,2,2-trifluoro-, 1-methylethyl ester
Acetic acid, trifluoro-, isopropyl ester
Acetic acid, trifluoro-, 1-methylethyl ester
Isopropyl trifluoroacetate
Trifluoroacetic acid isopropyl ester
Identifiers:
SMILES:
CC(C)OC(=O)C(F)(F)F
InChI:
InChI=1S/C5H7F3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3
Key Properties
Boiling Point
73.5 °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 | 156.10 g/mol | CAS Common Chemistry |
| 156.10299999999998 g/mol | RDKit | |
| 156.039814124 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.077 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 73.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H7F3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ASAXRKSDVDALDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isopropyl trifluoroacetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.5003000000000002 | RDKit |
| Molar Refractivity | 27.28299999999999 | RDKit |
