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(-)-2-Phenylpropionic Acid
CAS: 7782-26-5 | C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7782-26-5
Molecular Formula:
C9H10O2
Molecular Weight:
150.177 g/mol
Names and Synonyms:
(-)-2-Phenylpropionic Acid
(R)-2-Phenylpropanoic acid
NSC 245032
(2R)-2-Phenylpropanoic acid
(R)-α-Methylphenylacetic acid
l-PPA
(-)-(R)-2-Phenylpropionic acid
(R)-2-Phenylpropanoic acid
(R)-α-Phenylpropionic acid
(R)-α-Methylbenzeneacetic acid
(R)-(-)-2-Phenylpropionic acid
(R)-(-)-Hydratropic acid
(-)-α-Phenylpropionic acid
(-)-2-Phenylpropionic acid
(R)-2-Phenylpropionic acid
(R)-Hydratropic acid
(-)-2-Phenylpropanoic acid
(-)-Hydratropic acid
(αR)-α-Methylbenzeneacetic acid
Benzeneacetic acid, α-methyl-, (R)-
Hydratropic acid, (R)-(-)-
Benzeneacetic acid, α-methyl-, (αR)-
Identifiers:
SMILES:
C[C@@H](C(=O)O)c1ccccc1
InChI:
InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m1/s1
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 150.18 g/mol | Legacy Database |
| cas-boiling-point | 115 °C @ Press: 1.5 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C(C=1C=CC=CC1)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=YPGCWEMNNLXISK-SSDOTTSWSA-N None | Legacy Database |
| cas-melting-point | 30.0-30.6 °C @ Solvent: Ligroine None | Legacy Database |
| cas-name | (-)-2-Phenylpropionic acid None | Legacy Database |
| LogP | 1.8747 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.177 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.492800000000024 | RDKit |
