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Molecule
(4-Hydroxyphenoxy)Acetic Acid
CAS: 1878-84-8 · C8H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1878-84-8
- Molecular Formula
- C8H8O4
- Molecular Mass
- 168.15 g/mol
Identifiers
CAS Registry Number
1878-84-8
SMILES
O=C(O)COc1ccc(O)cc1
InChI Key
PKGWLCZTTHWKIZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)
Names and Synonyms
- (4-Hydroxyphenoxy)Acetic Acid Common Name
- Acetic acid, 2-(4-hydroxyphenoxy)- Synonym
- Acetic acid, (p-hydroxyphenoxy)- Synonym
- Acetic acid, (4-hydroxyphenoxy)- Synonym
- 2-(4-Hydroxyphenoxy)acetic acid Synonym
- p-Hydroxyphenoxyacetic acid Synonym
- (4-Hydroxyphenoxy)acetic acid Synonym
- O-(4-Hydroxyphenyl)glycolic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.148 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 |
| 0.8556 | RDKit | |
| Molar Refractivity | 41.23760000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 168.04225873599998 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 = 168.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O4.
