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2-(Trifluoromethyl)Benzenepropanoic Acid
CAS: 94022-99-8 | C10H9F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94022-99-8
Molecular Formula:
C10H9F3O2
Molecular Mass:
218.17 g/mol
Names and Synonyms:
2-(Trifluoromethyl)Benzenepropanoic Acid
Benzenepropanoic acid, 2-(trifluoromethyl)-
2-(Trifluoromethyl)benzenepropanoic acid
3-[2-(Trifluoromethyl)phenyl]propionic acid
3-(2-Trifluoromethylphenyl)propanoic acid
Identifiers:
SMILES:
O=C(O)CCc1ccccc1C(F)(F)F
InChI:
InChI=1S/C10H9F3O2/c11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15/h1-4H,5-6H2,(H,14,15)
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 | 218.17 g/mol | CAS Common Chemistry |
| 218.17399999999995 g/mol | RDKit | |
| 218.055464188 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC=1C=CC=CC1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H9F3O2/c11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15/h1-4H,5-6H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=YTDVNFDGHHHPEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Trifluoromethyl)benzenepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.722600000000001 | RDKit |
| Molar Refractivity | 47.40080000000001 | RDKit |
