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Molecule
2-Amino-5-Chlorobenzenesulfonic Acid
CAS: 133-74-4 · C6H6ClNO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 133-74-4
- Molecular Formula
- C6H6ClNO3S
- Molecular Mass
- 207.64 g/mol
Identifiers
CAS Registry Number
133-74-4
SMILES
Nc1ccc(Cl)cc1S(=O)(=O)O
InChI Key
ZCGVPUAAMCMLTM-UHFFFAOYSA-N
InChI
InChI=1S/C6H6ClNO3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H,9,10,11)
Names and Synonyms
- 2-Amino-5-Chlorobenzenesulfonic Acid Synonym
- Benzenesulfonic acid, 2-amino-5-chloro- Synonym
- 2-Amino-5-chlorobenzenesulfonic acid Synonym
- p-Chloroaniline-o-sulfonic acid Synonym
- 4-Chloroaniline-2-sulfonic acid Synonym
- 1-Amino-4-chloro-2-benzenesulfonic acid Synonym
- 2-Amino-5-chlorobenzene-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.64 g/mol | CAS Common Chemistry |
| 207.638 g/mol | RDKit | |
| 207.628 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC(Cl)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClNO3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ZCGVPUAAMCMLTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >325 °C (decomp) | CAS Common Chemistry |
| Name | 2-Amino-5-chlorobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | 1.1689000000000003 | RDKit |
| 1.1689 | RDKit | |
| 1.21 | chempirical lib | |
| Molar Refractivity | 45.67900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 206.975691732 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 207.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6ClNO3S.
