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Molecule
4-Mercaptophenol
CAS: 637-89-8 · C6H6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 637-89-8
- Molecular Formula
- C6H6OS
- Molecular Mass
- 126.18 g/mol
Identifiers
CAS Registry Number
637-89-8
SMILES
Oc1ccc(S)cc1
InChI Key
BXAVKNRWVKUTLY-UHFFFAOYSA-N
InChI
InChI=1S/C6H6OS/c7-5-1-3-6(8)4-2-5/h1-4,7-8H
Names and Synonyms
- 4-Mercaptophenol Systematic Name
- Phenol, 4-mercapto- Synonym
- Phenol, p-mercapto- Synonym
- 4-Mercaptophenol Synonym
- p-Mercaptophenol Synonym
- Thiohydroquinone Synonym
- 4-Hydroxybenzenethiol Synonym
- 4-Hydroxythiophenol Synonym
- p-Hydroxythiophenol Synonym
- p-Hydroxybenzenethiol Synonym
- Monothiohydroquinone Synonym
- NSC 46192 Synonym
- 4-Merpcatophenol Synonym
- 4-Sulfanylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.18 g/mol | CAS Common Chemistry |
| 126.17999999999999 g/mol | RDKit | |
| 126.173 g/mol | chempirical lib | |
| Canonical SMILES | OC1=CC=C(S)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6OS/c7-5-1-3-6(8)4-2-5/h1-4,7-8H | CAS Common Chemistry |
| InChI Key | InChIKey=BXAVKNRWVKUTLY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29.5 °C | CAS Common Chemistry |
| Name | 4-Mercaptophenol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.6808999999999998 | RDKit |
| 1.6809 | RDKit | |
| 1.58 | chempirical lib | |
| Molar Refractivity | 35.3588 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 126.013935812 g/mol | RDKit |
| Boiling Point | 144-146 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 126.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6OS.
