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2-Phenylpropionic Acid
CAS: 492-37-5 | C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
492-37-5
Molecular Formula:
C9H10O2
Molecular Mass:
150.18 g/mol
Names and Synonyms:
2-Phenylpropionic Acid
Benzeneacetic acid, α-methyl-
Hydratropic acid
α-Methylbenzeneacetic acid
2-Phenylpropionic acid
α-Phenylpropionic acid
2-Phenylpropanoic acid
α-Methylphenylacetic acid
(±)-Hydratropic acid
(±)-2-Phenylpropionic acid
(±)-α-Methylphenylacetic acid
(±)-2-Phenylpropanoic acid
(RS)-2-Phenylpropionic acid
dl-PPA
DL-2-Phenylpropionic acid
(RS)-2-Phenylpropanoic acid
NSC 245033
NSC 42872
α-Phenylpropanoic acid
Identifiers:
SMILES:
CC(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)
Key Properties
Boiling Point
261 °C
CAS Common Chemistry
Melting Point
46 °C
CAS Common Chemistry
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 | 150.18 g/mol | CAS Common Chemistry |
| 150.177 g/mol | RDKit | |
| 150.06807956 g/mol | RDKit | |
| Boiling Point | 261 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=YPGCWEMNNLXISK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46 °C | CAS Common Chemistry |
| Name | 2-Phenylpropionic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.8747 | RDKit |
| Molar Refractivity | 42.492800000000024 | RDKit |
