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(4-Hydroxyphenoxy)Acetic Acid
CAS: 1878-84-8 | C8H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1878-84-8
Molecular Formula:
C8H8O4
Molecular Mass:
168.15 g/mol
Names and Synonyms:
(4-Hydroxyphenoxy)Acetic Acid
Acetic acid, 2-(4-hydroxyphenoxy)-
Acetic acid, (p-hydroxyphenoxy)-
Acetic acid, (4-hydroxyphenoxy)-
2-(4-Hydroxyphenoxy)acetic acid
p-Hydroxyphenoxyacetic acid
(4-Hydroxyphenoxy)acetic acid
O-(4-Hydroxyphenyl)glycolic acid
Identifiers:
SMILES:
O=C(O)COc1ccc(O)cc1
InChI:
InChI=1S/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)
Key Properties
Melting Point
155-156 °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 | 168.15 g/mol | CAS Common Chemistry |
| 168.148 g/mol | RDKit | |
| 168.04225873599998 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=PKGWLCZTTHWKIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155-156 °C | CAS Common Chemistry |
| Name | (4-Hydroxyphenoxy)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 0.8555999999999999 | RDKit |
| Molar Refractivity | 41.23760000000002 | RDKit |
