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Molecule
4-Chloro-3-Nitrobenzenesulfonamide
CAS: 97-09-6 · C6H5ClN2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97-09-6
- Molecular Formula
- C6H5ClN2O4S
- Molecular Mass
- 236.64 g/mol
Identifiers
CAS Registry Number
97-09-6
SMILES
NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChI Key
SPZGXONNVLTQDE-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClN2O4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H,(H2,8,12,13)
Names and Synonyms
- 4-Chloro-3-Nitrobenzenesulfonamide Systematic Name
- Benzenesulfonamide, 4-chloro-3-nitro- Synonym
- 4-Chloro-3-nitrobenzenesulfonamide Synonym
- NSC 512314 Synonym
- 4-Chloro-3-nitrobenzene-1-sulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.64 g/mol | CAS Common Chemistry |
| 236.63599999999997 g/mol | RDKit | |
| 236.636 g/mol | RDKit | |
| 236.626 g/mol | chempirical lib | |
| Boiling Point | 175-176 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1Cl)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClN2O4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H,(H2,8,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=SPZGXONNVLTQDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25-35 °C | CAS Common Chemistry |
| Name | 4-Chloro-3-nitrobenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.30000000000001 Ų | RDKit |
| 103.3 Ų | RDKit | |
| LogP | 0.8956000000000002 | RDKit |
| 0.8956 | RDKit | |
| Molar Refractivity | 49.4796 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 235.96585532 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 = 236.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5ClN2O4S.
