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Molecule
4-Mercaptophenylacetic Acid
CAS: 39161-84-7 · C8H8O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39161-84-7
- Molecular Formula
- C8H8O2S
- Molecular Mass
- 168.22 g/mol
Identifiers
CAS Registry Number
39161-84-7
SMILES
O=C(O)Cc1ccc(S)cc1
InChI Key
ORXSLDYRYTVAPC-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2S/c9-8(10)5-6-1-3-7(11)4-2-6/h1-4,11H,5H2,(H,9,10)
Names and Synonyms
- 4-Mercaptophenylacetic Acid Synonym
- Benzeneacetic acid, 4-mercapto- Synonym
- 4-Mercaptobenzeneacetic acid Synonym
- p-Mercaptophenylacetic acid Synonym
- 4-Mercaptophenylacetic acid Synonym
- 2-(4-Mercaptophenyl)acetic acid Synonym
- (4-Carboxymethyl)thiophenol Synonym
- (4-Sulfanylphenyl)acetic acid Synonym
- 2-(4-Sulfanylphenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.22 g/mol | CAS Common Chemistry |
| 168.217 g/mol | RDKit | |
| 168.21 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 168.024500496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 168.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O2S.
