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4-Chloro-3-Nitrobenzenesulfonyl Chloride
CAS: 97-08-5 | C6H3Cl2NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97-08-5
Molecular Formula:
C6H3Cl2NO4S
Molecular Mass:
256.07 g/mol
Names and Synonyms:
4-Chloro-3-Nitrobenzenesulfonyl Chloride
Benzenesulfonyl chloride, 4-chloro-3-nitro-
4-Chloro-3-nitrobenzenesulfonyl chloride
Yellow Sulfon Chloride
3-Nitro-4-chlorobenzenesulfonyl chloride
4-Chloro-3-nitrophenylsulfonyl chloride
4-Chloro-5-nitrobenzenesulfonyl chloride
4-Chloro-3-nitrobenzene-1-sulfonyl chloride
Identifiers:
SMILES:
O=[N+]([O-])c1cc(S(=O)(=O)Cl)ccc1Cl
InChI:
InChI=1S/C6H3Cl2NO4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H
Key Properties
Melting Point
101-102 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
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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 | 256.07 g/mol | CAS Common Chemistry |
| 256.06600000000003 g/mol | RDKit | |
| 254.915983936 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1Cl)S(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2NO4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=SEWNAJIUKSTYOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101-102 °C | CAS Common Chemistry |
| Name | 4-Chloro-3-nitrobenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.28 Ų | RDKit |
| LogP | 2.1757 | RDKit |
| Molar Refractivity | 51.14520000000002 | RDKit |
