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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 Weight:
154.18999999999997 g/mol
Names and Synonyms:
Thiosalicylic Acid
2-Carboxybenzenethiol
NSC 660640
NSC 2184
2-Sulfanylbenzoic acid
2-Thiosalicylic acid
Thiophenol-2-carboxylic acid
o-Carboxythiophenol
Thiosalicylic acid
2-Carboxythiophenol
o-Thiosalicylic acid
o-Sulfhydrylbenzoic acid
Salicylic acid, 2-thio-
o-Mercaptobenzoic acid
2-Mercaptobenzoic acid
Benzoic acid, o-mercapto-
Benzoic acid, 2-mercapto-
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)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.19 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Thiosalicylic_acid | Legacy Database | |
| cas-canonical-smile | O=C(O)C=1C=CC=CC1S | Legacy Database | |
| cas-inchi | InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9) | Legacy Database | |
| cas-inchi-key | InChIKey=NBOMNTLFRHMDEZ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 168-169 °C | Legacy Database | |
| cas-name | 2-Mercaptobenzoic acid | Legacy Database | |
| wikipedia-name | Thiosalicylic acid | Legacy Database | |
| LogP | 1.6735 | RDKit | |
| Molecular | Molecular Weight | 154.18999999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.008850432 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 37.3 Ų | RDKit |
| Molar | Molar Refractivity | 40.653300000000016 | RDKit |
