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Molecule
(S)-Methoxy(Trifluoromethyl)Phenylacetic Acid
CAS: 17257-71-5 · C10H9F3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17257-71-5
- Molecular Formula
- C10H9F3O3
- Molecular Mass
- 234.17 g/mol
Identifiers
CAS Registry Number
17257-71-5
SMILES
CO[C@](C(=O)O)(c1ccccc1)C(F)(F)F
InChI Key
JJYKJUXBWFATTE-VIFPVBQESA-N
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
Names and Synonyms
- (S)-Methoxy(Trifluoromethyl)Phenylacetic Acid Synonym
- (S)-Mosher's acid Synonym
- Benzeneacetic acid, α-methoxy-α-(trifluoromethyl)-, (αS)- Synonym
- Hydratropic acid, β,β,β-trifluoro-α-methoxy-, (-)- Synonym
- Benzeneacetic acid, α-methoxy-α-(trifluoromethyl)-, (S)- Synonym
- (αS)-α-Methoxy-α-(trifluoromethyl)benzeneacetic acid Synonym
- (S)-(-)-β,β,β-Trifluoro-α-methoxyhydratropic acid Synonym
- (S)-Methoxy(trifluoromethyl)phenylacetic acid Synonym
- Mosher's acid Synonym
- (-)-(S)-MTPA Synonym
- (-)-Mosher's acid Synonym
- (-)-MTPA Synonym
- (S)-α-Methoxy-α-(trifluoromethyl)phenylacetic acid Synonym
- (-)-α-Methoxy-α-(trifluoromethyl)phenylacetic acid Synonym
- S-(-)-α-Methoxy-α-(trifluoromethyl)phenylacetic acid Synonym
- (S)-Mosher acid Synonym
- (S)-MTPA Synonym
- (S)-(-)-3,3,3-Trifluoro-2-phenyl-2-methoxypropanoic acid Synonym
- (S)-2-Methoxy-2-trifluoromethylphenyl acetic acid Synonym
- (S)-(-)-Mosher acid Synonym
- (S)-2-Methoxy-2-phenyl-2-(trifluoromethyl)ethanoic acid Synonym
- S-MTPA-OH Synonym
- (2S)-3,3,3-Trifluoro-2-methoxy-2-phenylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.17 g/mol | CAS Common Chemistry |
| 234.17299999999994 g/mol | RDKit | |
| 234.173 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 |
| 2.1752 | RDKit | |
| Molar Refractivity | 48.819800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 234.050378808 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 234.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9F3O3.
