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4-Chloro-3-Nitrobenzenesulfonamide
CAS: 97-09-6 | C6H5ClN2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97-09-6
Molecular Formula:
C6H5ClN2O4S
Molecular Mass:
236.64 g/mol
Names and Synonyms:
4-Chloro-3-Nitrobenzenesulfonamide
Benzenesulfonamide, 4-chloro-3-nitro-
4-Chloro-3-nitrobenzenesulfonamide
NSC 512314
4-Chloro-3-nitrobenzene-1-sulfonamide
Identifiers:
SMILES:
NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
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)
Key Properties
Boiling Point
175-176 °C
CAS Common Chemistry
Melting Point
25-35 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.64 g/mol | CAS Common Chemistry |
| 236.63599999999997 g/mol | RDKit | |
| 235.96585532 g/mol | RDKit | |
| 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 |
| LogP | 0.8956000000000002 | RDKit |
| Molar Refractivity | 49.4796 | RDKit |
