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Molecule
2-(4-Hydroxyphenyl)Propionic Acid
CAS: 938-96-5 · C9H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 938-96-5
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
938-96-5
SMILES
CC(C(=O)O)c1ccc(O)cc1
InChI Key
ZHMMPVANGNPCBW-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)
Names and Synonyms
- 2-(4-Hydroxyphenyl)Propionic Acid Systematic Name
- Benzeneacetic acid, 4-hydroxy-α-methyl- Synonym
- Hydratropic acid, p-hydroxy- Synonym
- 4-Hydroxy-α-methylbenzeneacetic acid Synonym
- 2-(p-Hydroxyphenyl)-propionic acid Synonym
- 2-(4-Hydroxyphenyl)propionic acid Synonym
- 2-(4-Hydroxyphenyl)propanoic acid Synonym
- Methyl 4-hydroxyphenylacetic acid Synonym
- 2-(4′-Hydroxyphenyl)-propionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C1=CC=C(O)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZHMMPVANGNPCBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-127.5 °C | CAS Common Chemistry |
| Name | 2-(4-Hydroxyphenyl)propionic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.5802999999999998 | RDKit |
| 1.5803 | RDKit | |
| Molar Refractivity | 44.15760000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 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 = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
