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Molecule
4-Hydroxyphenylacetic Acid
CAS: 156-38-7 · C8H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 156-38-7
- Molecular Formula
- C8H8O3
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
156-38-7
SMILES
O=C(O)Cc1ccc(O)cc1
InChI Key
XQXPVVBIMDBYFF-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
Names and Synonyms
- 4-Hydroxyphenylacetic Acid Synonym
- Benzeneacetic acid, 4-hydroxy- Synonym
- Acetic acid, (p-hydroxyphenyl)- Synonym
- 4-Hydroxybenzeneacetic acid Synonym
- (4-Hydroxyphenyl)acetic acid Synonym
- Hydroxyphenylacetic acid Synonym
- 4-(Carboxymethyl)phenol Synonym
- (p-Hydroxyphenyl)acetic acid Synonym
- NSC 25066 Synonym
- NSC 27460 Synonym
- 2-[4-(Hydroxy)phenyl]acetic acid Synonym
- p-Hydroxybenzeneacetic acid Synonym
- 2-(4′-Hydroxyphenyl)acetic acid Synonym
- 4′-Hydroxyphenylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.149 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Hydroxyphenylacetic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XQXPVVBIMDBYFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152 °C | CAS Common Chemistry |
| Name | Hydroxyphenylacetic acid | CAS Common Chemistry |
| 4-Hydroxyphenylacetic acid | CAS Common Chemistry | |
| Heavy Atom Count | 11 | 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 | 1.0192999999999999 | RDKit |
| 1.0193 | RDKit | |
| Molar Refractivity | 39.44660000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 152.047344116 g/mol | RDKit |
| Boiling Point | 120-130 °C @ 0.01 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 152.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O3.
