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Molecule
Mosher'S Acid
CAS: 81655-41-6 · C10H9F3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81655-41-6
- Molecular Formula
- C10H9F3O3
- Molecular Mass
- 234.17 g/mol
Identifiers
CAS Registry Number
81655-41-6
SMILES
COC(C(=O)O)(c1ccccc1)C(F)(F)F
InChI Key
JJYKJUXBWFATTE-UHFFFAOYSA-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)
Names and Synonyms
- Mosher'S Acid Synonym
- Benzeneacetic acid, α-methoxy-α-(trifluoromethyl)- Synonym
- Benzeneacetic acid, α-methoxy-α-(trifluoromethyl)-, (±)- Synonym
- α-Methoxy-α-(trifluoromethyl)benzeneacetic acid Synonym
- Mosher's acid Synonym
- (±)-α-Methoxy-α-(trifluoromethyl)benzeneacetic acid Synonym
- DL-α-Methoxy-α-(trifluoromethyl)phenylacetic acid Synonym
- (±)-α-Methoxy-α-(trifluoromethyl)phenylacetic acid Synonym
- 2-Methoxy-2-(trifluoromethyl)phenylacetic acid Synonym
- α-Methoxy-α-trifluoromethylphenylacetic acid Synonym
- (±)-Mosher's acid Synonym
- MTPA Synonym
- 3,3,3-Trifluoro-2-methoxy-2-phenylpropanoic acid Synonym
- (RS)-2-Methoxy-2-phenyl-3,3,3,-trifluoropropanoic 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Mosher%27s_acid | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=JJYKJUXBWFATTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-Methoxy-α-trifluoromethylphenylacetic acid | CAS Common Chemistry |
| Mosher's 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...
10 ppm
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8
7
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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 234.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9F3O3.
