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Molecule
3,5-Difluoromandelic Acid
CAS: 132741-31-2 · C8H6F2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 132741-31-2
- Molecular Formula
- C8H6F2O3
- Molecular Mass
- 188.13 g/mol
Identifiers
CAS Registry Number
132741-31-2
SMILES
O=C(O)C(O)c1cc(F)cc(F)c1
InChI Key
PHMLPPFFMSRWBK-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F2O3/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,7,11H,(H,12,13)
Names and Synonyms
- 3,5-Difluoromandelic Acid Synonym
- Benzeneacetic acid, 3,5-difluoro-α-hydroxy- Synonym
- 3,5-Difluoro-α-hydroxybenzeneacetic acid Synonym
- 3,5-Difluoromandelic acid Synonym
- (3,5-Difluorophenyl)(hydroxy)acetic acid Synonym
- 2-(3,5-Difluorophenyl)-2-hydroxyacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.13 g/mol | CAS Common Chemistry |
| 188.129 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C=1C=C(F)C=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F2O3/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,7,11H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=PHMLPPFFMSRWBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Difluoromandelic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.0828 | RDKit |
| Molar Refractivity | 38.95360000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 188.02850049199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 188.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6F2O3.
