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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 Mass:
142.08 g/mol
Names and Synonyms:
4,4,4-Trifluorobutanoic Acid
Butanoic acid, 4,4,4-trifluoro-
Butyric acid, 4,4,4-trifluoro-
4,4,4-Trifluorobutanoic acid
4,4,4-Trifluorobutyric acid
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)
Key Properties
Boiling Point
70 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
33.2 °C
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 | 142.08 g/mol | CAS Common Chemistry |
| 142.07600000000002 g/mol | RDKit | |
| 142.02416406 g/mol | RDKit | |
| Boiling Point | 70 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4H5F3O2/c5-4(6,7)2-1-3(8)9/h1-2H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=WTUCTMYLCMVYEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33.2 °C | CAS Common Chemistry |
| Name | 4,4,4-Trifluorobutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.4135 | RDKit |
| Molar Refractivity | 22.924799999999994 | RDKit |
