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4-(Trifluoromethyl)Mandelic Acid
CAS: 395-35-7 | C9H7F3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
395-35-7
Molecular Formula:
C9H7F3O3
Molecular Mass:
220.15 g/mol
Names and Synonyms:
4-(Trifluoromethyl)Mandelic Acid
Benzeneacetic acid, α-hydroxy-4-(trifluoromethyl)-
Mandelic acid, 4-(trifluoromethyl)-
α-Hydroxy-4-(trifluoromethyl)benzeneacetic acid
p-(Trifluoromethyl)mandelic acid
4-(Trifluoromethyl)mandelic acid
2-Hydroxy-2-(4-trifluoromethylphenyl)acetic acid
DL-4-(Trifluoromethyl)mandelic acid
Identifiers:
SMILES:
O=C(O)C(O)c1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C9H7F3O3/c10-9(11,12)6-3-1-5(2-4-6)7(13)8(14)15/h1-4,7,13H,(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 | 220.15 g/mol | CAS Common Chemistry |
| 220.14599999999996 g/mol | RDKit | |
| 220.03472874399998 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C1=CC=C(C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F3O3/c10-9(11,12)6-3-1-5(2-4-6)7(13)8(14)15/h1-4,7,13H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=SDGXYUQKJPFLDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Trifluoromethyl)mandelic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.8234 | RDKit |
| Molar Refractivity | 44.03960000000002 | RDKit |
