Back to Search
(S)-Methoxy(Trifluoromethyl)Phenylacetic Acid
CAS: 17257-71-5 | C10H9F3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17257-71-5
Molecular Formula:
C10H9F3O3
Molecular Mass:
234.17 g/mol
Names and Synonyms:
(S)-Methoxy(Trifluoromethyl)Phenylacetic Acid
(S)-Mosher's acid
Benzeneacetic acid, α-methoxy-α-(trifluoromethyl)-, (αS)-
Hydratropic acid, β,β,β-trifluoro-α-methoxy-, (-)-
Benzeneacetic acid, α-methoxy-α-(trifluoromethyl)-, (S)-
(αS)-α-Methoxy-α-(trifluoromethyl)benzeneacetic acid
(S)-(-)-β,β,β-Trifluoro-α-methoxyhydratropic acid
(S)-Methoxy(trifluoromethyl)phenylacetic acid
Mosher's acid
(-)-(S)-MTPA
(-)-Mosher's acid
(-)-MTPA
(S)-α-Methoxy-α-(trifluoromethyl)phenylacetic acid
(-)-α-Methoxy-α-(trifluoromethyl)phenylacetic acid
S-(-)-α-Methoxy-α-(trifluoromethyl)phenylacetic acid
(S)-Mosher acid
(S)-MTPA
(S)-(-)-3,3,3-Trifluoro-2-phenyl-2-methoxypropanoic acid
(S)-2-Methoxy-2-trifluoromethylphenyl acetic acid
(S)-(-)-Mosher acid
(S)-2-Methoxy-2-phenyl-2-(trifluoromethyl)ethanoic acid
S-MTPA-OH
(2S)-3,3,3-Trifluoro-2-methoxy-2-phenylpropanoic acid
Identifiers:
SMILES:
CO[C@](C(=O)O)(c1ccccc1)C(F)(F)F
InChI:
InChI=1S/C10H9F3O3/c1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)/t9-/m0/s1
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 | 234.17 g/mol | CAS Common Chemistry |
| 234.17299999999994 g/mol | RDKit | |
| 234.050378808 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(OC)(C=1C=CC=CC1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H9F3O3/c1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JJYKJUXBWFATTE-VIFPVBQESA-N | CAS Common Chemistry |
| Name | (S)-Methoxy(trifluoromethyl)phenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.1752000000000002 | RDKit |
| Molar Refractivity | 48.819800000000015 | RDKit |
