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Molecule
3-Mercaptobenzoic Acid
CAS: 4869-59-4 · C7H6O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4869-59-4
- Molecular Formula
- C7H6O2S
- Molecular Mass
- 154.19 g/mol
Identifiers
CAS Registry Number
4869-59-4
SMILES
O=C(O)c1cccc(S)c1
InChI Key
RSFDFESMVAIVKO-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)
Names and Synonyms
- 3-Mercaptobenzoic Acid Synonym
- Benzoic acid, 3-mercapto- Synonym
- Benzoic acid, m-mercapto- Synonym
- 3-Mercaptobenzoic acid Synonym
- m-Mercaptobenzoic acid Synonym
- NSC 32021 Synonym
- 3-Sulfanylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.19 g/mol | CAS Common Chemistry |
| 154.183 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 154.008850432 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 = 154.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6O2S.
