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Molecule
4-(Trifluoromethyl)Mandelic Acid
CAS: 395-35-7 · C9H7F3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 395-35-7
- Molecular Formula
- C9H7F3O3
- Molecular Mass
- 220.15 g/mol
Identifiers
CAS Registry Number
395-35-7
SMILES
O=C(O)C(O)c1ccc(C(F)(F)F)cc1
InChI Key
SDGXYUQKJPFLDG-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-(Trifluoromethyl)Mandelic Acid Synonym
- Benzeneacetic acid, α-hydroxy-4-(trifluoromethyl)- Synonym
- Mandelic acid, 4-(trifluoromethyl)- Synonym
- α-Hydroxy-4-(trifluoromethyl)benzeneacetic acid Synonym
- p-(Trifluoromethyl)mandelic acid Synonym
- 4-(Trifluoromethyl)mandelic acid Synonym
- 2-Hydroxy-2-(4-trifluoromethylphenyl)acetic acid Synonym
- DL-4-(Trifluoromethyl)mandelic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.15 g/mol | CAS Common Chemistry |
| 220.14599999999996 g/mol | RDKit | |
| 220.146 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 220.03472874399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
External Resources
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MW = 220.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7F3O3.
