Back to Search
Thiosalicylic Acid
CAS: 147-93-3 | C7H6O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
147-93-3
Molecular Formula:
C7H6O2S
Molecular Mass:
154.19 g/mol
Names and Synonyms:
Thiosalicylic Acid
Benzoic acid, 2-mercapto-
Benzoic acid, o-mercapto-
2-Mercaptobenzoic acid
o-Mercaptobenzoic acid
Salicylic acid, 2-thio-
o-Sulfhydrylbenzoic acid
o-Thiosalicylic acid
2-Carboxythiophenol
Thiosalicylic acid
o-Carboxythiophenol
Thiophenol-2-carboxylic acid
2-Thiosalicylic acid
2-Sulfanylbenzoic acid
NSC 2184
NSC 660640
2-Carboxybenzenethiol
Identifiers:
SMILES:
O=C(O)c1ccccc1S
InChI:
InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)
Key Properties
Melting Point
168-169 °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 | 154.19 g/mol | CAS Common Chemistry |
| 154.18999999999997 g/mol | RDKit | |
| 154.008850432 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiosalicylic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=CC1S | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=NBOMNTLFRHMDEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-169 °C | CAS Common Chemistry |
| Name | 2-Mercaptobenzoic acid | CAS Common Chemistry |
| Thiosalicylic acid | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.6735 | RDKit |
| Molar Refractivity | 40.653300000000016 | RDKit |
