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3-Mercaptobenzoic Acid
CAS: 4869-59-4 | C7H6O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4869-59-4
Molecular Formula:
C7H6O2S
Molecular Mass:
154.19 g/mol
Names and Synonyms:
3-Mercaptobenzoic Acid
Benzoic acid, 3-mercapto-
Benzoic acid, m-mercapto-
3-Mercaptobenzoic acid
m-Mercaptobenzoic acid
NSC 32021
3-Sulfanylbenzoic acid
Identifiers:
SMILES:
O=C(O)c1cccc(S)c1
InChI:
InChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)
Key Properties
Melting Point
146-147 °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 |
| 154.008850432 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=C(S)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=RSFDFESMVAIVKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146-147 °C | CAS Common Chemistry |
| Name | 3-Mercaptobenzoic 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 |
