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4,4,4-Trifluorobutanoic Acid
CAS: 406-93-9 | C4H5F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
406-93-9
Molecular Formula:
C4H5F3O2
Molecular Weight:
142.07600000000002 g/mol
Names and Synonyms:
4,4,4-Trifluorobutanoic Acid
4,4,4-Trifluorobutyric acid
4,4,4-Trifluorobutanoic acid
Butyric acid, 4,4,4-trifluoro-
Butanoic acid, 4,4,4-trifluoro-
Identifiers:
SMILES:
O=C(O)CCC(F)(F)F
InChI:
InChI=1S/C4H5F3O2/c5-4(6,7)2-1-3(8)9/h1-2H2,(H,8,9)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.07600000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.02416406 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4135 | RDKit |
| molecular_mass | 142.08 g/mol | Legacy Database |
| cas-boiling-point | 70 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)CCC(F)(F)F None | Legacy Database |
| cas-inchi | InChI=1S/C4H5F3O2/c5-4(6,7)2-1-3(8)9/h1-2H2,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=WTUCTMYLCMVYEX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 33.2 °C None | Legacy Database |
| cas-name | 4,4,4-Trifluorobutanoic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.924799999999994 | RDKit |
