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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 Weight:
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)
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 |
|---|---|---|---|
| Molecular | Molecular Weight | 154.19 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 |
| Physical Properties | LogP | 1.6735 | RDKit |
| molecular_mass | 154.19 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(O)C=1C=CC=C(S)C1 | Legacy Database | |
| cas-inchi | InChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9) | Legacy Database | |
| cas-inchi-key | InChIKey=RSFDFESMVAIVKO-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 146-147 °C | Legacy Database | |
| cas-name | 3-Mercaptobenzoic acid | Legacy Database | |
| Molar | Molar Refractivity | 40.653300000000016 | RDKit |
