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Molecule
4-Amino-3-Mercaptobenzoic Acid
CAS: 14543-45-4 · C7H7NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14543-45-4
- Molecular Formula
- C7H7NO2S
- Molecular Mass
- 169.21 g/mol
Identifiers
CAS Registry Number
14543-45-4
SMILES
Nc1ccc(C(=O)O)cc1S
InChI Key
MHIJDDIBBUUVMD-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2S/c8-5-2-1-4(7(9)10)3-6(5)11/h1-3,11H,8H2,(H,9,10)
Names and Synonyms
- 4-Amino-3-Mercaptobenzoic Acid Synonym
- Benzoic acid, 4-amino-3-mercapto- Synonym
- 4-Amino-3-mercaptobenzoic acid Synonym
- 3-Mercapto-4-aminobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.21 g/mol | CAS Common Chemistry |
| 169.205 g/mol | RDKit | |
| 169.198 g/mol | chempirical lib | |
| Melting Point | 290 °C (decomp) | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=C(N)C(S)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2S/c8-5-2-1-4(7(9)10)3-6(5)11/h1-3,11H,8H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=MHIJDDIBBUUVMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-3-mercaptobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.2557 | RDKit |
| Molar Refractivity | 45.06570000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 169.019749464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 169.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO2S.
