Back to Search
Trifluoroacetic Acid
CAS: 76-05-1 | C2HF3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76-05-1
Molecular Formula:
C2HF3O2
Molecular Weight:
114.02200000000002 g/mol
Names and Synonyms:
Trifluoroacetic Acid
NSC 77366
TFA
Trifluoroethanoic acid
Perfluoroacetic acid
Trifluoroacetic acid
2,2,2-Trifluoroacetic acid
Acetic acid, trifluoro-
Acetic acid, 2,2,2-trifluoro-
Identifiers:
SMILES:
O=C(O)C(F)(F)F
InChI:
InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 114.02 g/mol | Legacy Database |
| density | 1.49 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Trifluoroacetic_acid None | Legacy Database |
| cas-boiling-point | 73 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)C(F)(F)F None | Legacy Database |
| cas-density | 1.489 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=DTQVDTLACAAQTR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -15.2 °C None | Legacy Database |
| cas-name | Trifluoroacetic acid None | Legacy Database |
| wikipedia-name | Trifluoroacetic acid None | Legacy Database |
| LogP | 0.6333 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.02200000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.992863932 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 13.690800000000001 | RDKit |
