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Molecule
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
Identifiers
CAS Registry Number
492-37-5
SMILES
CC(C(=O)O)c1ccccc1
InChI Key
YPGCWEMNNLXISK-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
Names and Synonyms
- 2-Phenylpropionic Acid Systematic Name
- Benzeneacetic acid, α-methyl- Synonym
- Hydratropic acid Synonym
- α-Methylbenzeneacetic acid Synonym
- 2-Phenylpropionic acid Synonym
- α-Phenylpropionic acid Synonym
- 2-Phenylpropanoic acid Synonym
- α-Methylphenylacetic acid Synonym
- (±)-Hydratropic acid Synonym
- (±)-2-Phenylpropionic acid Synonym
- (±)-α-Methylphenylacetic acid Synonym
- (±)-2-Phenylpropanoic acid Synonym
- (RS)-2-Phenylpropionic acid Synonym
- dl-PPA Synonym
- DL-2-Phenylpropionic acid Synonym
- (RS)-2-Phenylpropanoic acid Synonym
- NSC 245033 Synonym
- NSC 42872 Synonym
- α-Phenylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.177 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 150.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 150.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2.
