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2-Chloro-5-Nitrobenzenesulfonyl Chloride
CAS: 4533-95-3 | C6H3Cl2NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4533-95-3
Molecular Formula:
C6H3Cl2NO4S
Molecular Mass:
256.07 g/mol
Names and Synonyms:
2-Chloro-5-Nitrobenzenesulfonyl Chloride
Benzenesulfonyl chloride, 2-chloro-5-nitro-
2-Chloro-5-nitrobenzenesulfonyl chloride
2-Chloro-5-nitrophenylsulfonyl chloride
6-Chloro-3-nitrobenzenesulfonyl chloride
NSC 350627
2-Chloro-5-nitrobenzene-1-sulfonyl chloride
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Cl)c1
InChI:
InChI=1S/C6H3Cl2NO4S/c7-5-2-1-4(9(10)11)3-6(5)14(8,12)13/h1-3H
Key Properties
Melting Point
89 °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 | 256.07 g/mol | CAS Common Chemistry |
| 256.066 g/mol | RDKit | |
| 254.915983936 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(Cl)C(=C1)S(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2NO4S/c7-5-2-1-4(9(10)11)3-6(5)14(8,12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=COZWQPZDKVIVFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C | CAS Common Chemistry |
| Name | 2-Chloro-5-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 |
