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Molecule
3-Amino-4-Chlorobenzenesulfonic Acid
CAS: 98-36-2 · C6H6ClNO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-36-2
- Molecular Formula
- C6H6ClNO3S
- Molecular Mass
- 207.64 g/mol
Identifiers
CAS Registry Number
98-36-2
SMILES
Nc1cc(S(=O)(=O)O)ccc1Cl
InChI Key
XJQRCFRVWZHIPN-UHFFFAOYSA-N
InChI
InChI=1S/C6H6ClNO3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,8H2,(H,9,10,11)
Names and Synonyms
- 3-Amino-4-Chlorobenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 3-amino-4-chloro- Synonym
- Metanilic acid, 4-chloro- Synonym
- 3-Amino-4-chlorobenzenesulfonic acid Synonym
- 4-Chlorometanilic acid Synonym
- 2-Chloroaniline-5-sulfonic acid Synonym
- NSC 59702 Synonym
- NSC 7538 Synonym
- 1-Amino-2-chlorobenzene-5-sulphonic 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=C(Cl)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClNO3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,8H2,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XJQRCFRVWZHIPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Amino-4-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 | 1.1688999999999998 | RDKit |
| 1.1689 | RDKit | |
| 1.21 | chempirical lib | |
| Molar Refractivity | 45.679 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.
