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Molecule
2-Mercaptophenol
CAS: 1121-24-0 · C6H6OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1121-24-0
- Molecular Formula
- C6H6OS
- Molecular Mass
- 126.18 g/mol
Identifiers
CAS Registry Number
1121-24-0
SMILES
Oc1ccccc1S
InChI Key
VMKYTRPNOVFCGZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H6OS/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
Names and Synonyms
- 2-Mercaptophenol Synonym
- Phenol, 2-mercapto- Synonym
- Phenol, o-mercapto- Synonym
- 2-Mercaptophenol Synonym
- o-Mercaptophenol Synonym
- 2-Hydroxythiophenol Synonym
- 2-Hydroxybenzenethiol Synonym
- o-Hydroxybenzenethiol Synonym
- o-Hydroxythiophenol Synonym
- 2-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 | |
| 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 |
| 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 |
Spectral Data
NMR, IR, and Mass spectral data
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.
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.
