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2-(4-Hydroxyphenoxy)Propionic Acid
CAS: 67648-61-7 | C9H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67648-61-7
Molecular Formula:
C9H10O4
Molecular Mass:
182.17 g/mol
Names and Synonyms:
2-(4-Hydroxyphenoxy)Propionic Acid
Propanoic acid, 2-(4-hydroxyphenoxy)-
Propionic acid, 2-(p-hydroxyphenoxy)-
2-(4-Hydroxyphenoxy)propanoic acid
2-(p-Hydroxyphenoxy)propionic acid
2-(4-Hydroxyphenoxy)propionic acid
α-(p-Hydroxyphenoxy)propionic acid
(±)-2-(4-Hydroxyphenoxy)propionic acid
Methyl (±)-2-(4-hydroxyphenoxy)propanoate
O-(4-Hydroxyphenyl)lactic acid
NSC 522955
Radianskin PW LS 9918
Identifiers:
SMILES:
CC(Oc1ccc(O)cc1)C(=O)O
InChI:
InChI=1S/C9H10O4/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6,10H,1H3,(H,11,12)
Key Properties
Melting Point
144 °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 | 182.17 g/mol | CAS Common Chemistry |
| 182.17499999999995 g/mol | RDKit | |
| 182.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(OC1=CC=C(O)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O4/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6,10H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=AQIHDXGKQHFBNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144 °C | CAS Common Chemistry |
| Name | 2-(4-Hydroxyphenoxy)propionic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 1.2441 | RDKit |
| Molar Refractivity | 45.83260000000002 | RDKit |
