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Molecule
2-Amino-4,5-Dichlorobenzenesulfonic Acid
CAS: 6331-96-0 · C6H5Cl2NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6331-96-0
- Molecular Formula
- C6H5Cl2NO3S
- Molecular Mass
- 242.08 g/mol
Identifiers
CAS Registry Number
6331-96-0
SMILES
Nc1cc(Cl)c(Cl)cc1S(=O)(=O)O
InChI Key
AKLDPNVZTZIVFA-UHFFFAOYSA-N
InChI
InChI=1S/C6H5Cl2NO3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,9H2,(H,10,11,12)
Names and Synonyms
- 2-Amino-4,5-Dichlorobenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 2-amino-4,5-dichloro- Synonym
- 2-Amino-4,5-dichlorobenzenesulfonic acid Synonym
- 3,4-Dichloroaniline-6-sulfonic acid Synonym
- NSC 37399 Synonym
- 2-Amino-4,5-dichlorobenzene-1-sulfonic acid Synonym
- 2-Azaniumyl-4,5-dichlorobenzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.08 g/mol | CAS Common Chemistry |
| 242.083 g/mol | RDKit | |
| 242.07 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC(Cl)=C(Cl)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Cl2NO3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,9H2,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=AKLDPNVZTZIVFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-4,5-dichlorobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.8223000000000003 | RDKit |
| 1.8223 | RDKit | |
| 1.78 | chempirical lib | |
| Molar Refractivity | 50.68900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 240.93671938 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 242.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5Cl2NO3S.
