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3,3,3-Trifluoro-2,2-Dimethylpropanoic Acid
CAS: 889940-13-0 | C5H7F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
889940-13-0
Molecular Formula:
C5H7F3O2
Molecular Mass:
156.10 g/mol
Names and Synonyms:
3,3,3-Trifluoro-2,2-Dimethylpropanoic Acid
Propanoic acid, 3,3,3-trifluoro-2,2-dimethyl-
3,3,3-Trifluoro-2,2-dimethylpropanoic acid
3,3,3-Trifluoro-2,2-dimethylpropionic acid
Identifiers:
SMILES:
CC(C)(C(=O)O)C(F)(F)F
InChI:
InChI=1S/C5H7F3O2/c1-4(2,3(9)10)5(6,7)8/h1-2H3,(H,9,10)
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 | |
| 156.103 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C)(C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H7F3O2/c1-4(2,3(9)10)5(6,7)8/h1-2H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VMFSJVUPIXOCFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3,3-Trifluoro-2,2-dimethylpropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 2 | chempirical lib | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| 2 | chempirical lib | |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.6595 | RDKit |
| 2.18 | chempirical lib | |
| Molar Refractivity | 27.47179999999999 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
Related Molecules
Other compounds with formula C5H7F3O2
