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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 Weight:
126.17999999999999 g/mol
Names and Synonyms:
4-Mercaptophenol
4-Sulfanylphenol
4-Merpcatophenol
NSC 46192
Monothiohydroquinone
p-Hydroxybenzenethiol
p-Hydroxythiophenol
4-Hydroxythiophenol
4-Hydroxybenzenethiol
Thiohydroquinone
p-Mercaptophenol
4-Mercaptophenol
Phenol, p-mercapto-
Phenol, 4-mercapto-
Identifiers:
SMILES:
Oc1ccc(S)cc1
InChI:
InChI=1S/C6H6OS/c7-5-1-3-6(8)4-2-5/h1-4,7-8H
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
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.6808999999999998 | RDKit |
| molecular_mass | 126.18 g/mol | Legacy Database |
| cas-boiling-point | 144-146 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | OC1=CC=C(S)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H6OS/c7-5-1-3-6(8)4-2-5/h1-4,7-8H None | Legacy Database |
| cas-inchi-key | InChIKey=BXAVKNRWVKUTLY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 29.5 °C None | Legacy Database |
| cas-name | 4-Mercaptophenol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.3588 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.17999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.013935812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
