Back to Search
2-Mercaptophenol
CAS: 1121-24-0 | C6H6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1121-24-0
Molecular Formula:
C6H6OS
Molecular Mass:
126.18 g/mol
Names and Synonyms:
2-Mercaptophenol
Phenol, 2-mercapto-
Phenol, o-mercapto-
2-Mercaptophenol
o-Mercaptophenol
2-Hydroxythiophenol
2-Hydroxybenzenethiol
o-Hydroxybenzenethiol
o-Hydroxythiophenol
2-Sulfanylphenol
Identifiers:
SMILES:
Oc1ccccc1S
InChI:
InChI=1S/C6H6OS/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
Key Properties
Boiling Point
217 °C
CAS Common Chemistry
Melting Point
5.5 °C
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 | 126.18 g/mol | CAS Common Chemistry |
| 126.17999999999999 g/mol | RDKit | |
| 126.013935812 g/mol | RDKit | |
| Boiling Point | 217 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C=CC=CC1S | CAS Common Chemistry |
| InChI | InChI=1S/C6H6OS/c7-5-3-1-2-4-6(5)8/h1-4,7-8H | CAS Common Chemistry |
| InChI Key | InChIKey=VMKYTRPNOVFCGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5.5 °C | CAS Common Chemistry |
| Name | 2-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 |
| Molar Refractivity | 35.3588 | RDKit |
