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Molecule
Isopropyl Trifluoroacetate
CAS: 400-38-4 · C5H7F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 400-38-4
- Molecular Formula
- C5H7F3O2
- Molecular Mass
- 156.10 g/mol
Identifiers
CAS Registry Number
400-38-4
SMILES
CC(C)OC(=O)C(F)(F)F
InChI Key
ASAXRKSDVDALDT-UHFFFAOYSA-N
InChI
InChI=1S/C5H7F3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3
Names and Synonyms
- Isopropyl Trifluoroacetate Synonym
- Acetic acid, 2,2,2-trifluoro-, 1-methylethyl ester Synonym
- Acetic acid, trifluoro-, isopropyl ester Synonym
- Acetic acid, trifluoro-, 1-methylethyl ester Synonym
- Isopropyl trifluoroacetate Synonym
- Trifluoroacetic acid isopropyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.10 g/mol | CAS Common Chemistry |
| 156.10299999999998 g/mol | RDKit | |
| 156.103 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.077 g/cm3 @ 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 |
| 1.5003 | RDKit | |
| Molar Refractivity | 27.28299999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 156.039814124 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 156.10 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7F3O2.
