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Mandelic Acid
CAS: 90-64-2 | C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90-64-2
Molecular Formula:
C8H8O3
Molecular Weight:
152.149 g/mol
Names and Synonyms:
Mandelic Acid
Benzeneacetic acid, α-hydroxy-
Mandelic acid
α-Hydroxybenzeneacetic acid
α-Hydroxyphenylacetic acid
α-Hydroxy-α-toluic acid
Paramandelic acid
Phenylglycolic acid
Phenylhydroxyacetic acid
Uromaline
Almond acid
2-Phenylglycolic acid
2-Hydroxy-2-phenylacetic acid
Amygdalic acid
2-Phenyl-2-hydroxyacetic acid
(±)-Mandelic acid
dl-Mandelic acid
DL-Mandelic acid
(±)-2-Hydroxy-2-phenylethanoic acid
(±)-α-Hydroxybenzeneacetic acid
(RS)-Mandelic acid
DL-Hydroxy(phenyl)acetic acid
(±)-α-Hydroxyphenylacetic acid
DL-Amygdalic acid
NSC 7925
(RS)-2-Hydroxy-2-phenylacetic acid
S 14-75781
Identifiers:
SMILES:
O=C(O)C(O)c1ccccc1
InChI:
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.15 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Mandelic_acid | Legacy Database | |
| cas-boiling-point | 203 °C @ Press: 15 Torr | Legacy Database | |
| cas-canonical-smile | O=C(O)C(O)C=1C=CC=CC1 | Legacy Database | |
| cas-inchi | InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11) | Legacy Database | |
| cas-inchi-key | InChIKey=IWYDHOAUDWTVEP-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 119 °C | Legacy Database | |
| wikipedia-name | Mandelic acid | Legacy Database | |
| cas-name | Mandelic acid | Legacy Database | |
| LogP | 0.8046 | RDKit | |
| Molecular | Molecular Weight | 152.149 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.04734411599998 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 57.53 Ų | RDKit |
| Molar | Molar Refractivity | 39.03760000000002 | RDKit |
