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4-Mercaptophenylacetic Acid
CAS: 39161-84-7 | C8H8O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39161-84-7
Molecular Formula:
C8H8O2S
Molecular Mass:
168.22 g/mol
Names and Synonyms:
4-Mercaptophenylacetic Acid
Benzeneacetic acid, 4-mercapto-
4-Mercaptobenzeneacetic acid
p-Mercaptophenylacetic acid
4-Mercaptophenylacetic acid
2-(4-Mercaptophenyl)acetic acid
(4-Carboxymethyl)thiophenol
(4-Sulfanylphenyl)acetic acid
2-(4-Sulfanylphenyl)acetic acid
Identifiers:
SMILES:
O=C(O)Cc1ccc(S)cc1
InChI:
InChI=1S/C8H8O2S/c9-8(10)5-6-1-3-7(11)4-2-6/h1-4,11H,5H2,(H,9,10)
Key Properties
Melting Point
97.5-100.0 °C @ Solvent: Ethanol
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 | 168.22 g/mol | CAS Common Chemistry |
| 168.217 g/mol | RDKit | |
| 168.024500496 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Mercaptophenylacetic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC1=CC=C(S)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2S/c9-8(10)5-6-1-3-7(11)4-2-6/h1-4,11H,5H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ORXSLDYRYTVAPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97.5-100.0 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Mercaptophenylacetic 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 | 37.3 Ų | RDKit |
| LogP | 1.6024 | RDKit |
| Molar Refractivity | 45.03380000000002 | RDKit |
