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Molecule
2-Chloro-5-Nitrobenzenesulfonyl Chloride
CAS: 4533-95-3 · C6H3Cl2NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4533-95-3
- Molecular Formula
- C6H3Cl2NO4S
- Molecular Mass
- 256.07 g/mol
Identifiers
CAS Registry Number
4533-95-3
SMILES
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Cl)c1
InChI Key
COZWQPZDKVIVFS-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl2NO4S/c7-5-2-1-4(9(10)11)3-6(5)14(8,12)13/h1-3H
Names and Synonyms
- 2-Chloro-5-Nitrobenzenesulfonyl Chloride Systematic Name
- Benzenesulfonyl chloride, 2-chloro-5-nitro- Synonym
- 2-Chloro-5-nitrobenzenesulfonyl chloride Synonym
- 2-Chloro-5-nitrophenylsulfonyl chloride Synonym
- 6-Chloro-3-nitrobenzenesulfonyl chloride Synonym
- NSC 350627 Synonym
- 2-Chloro-5-nitrobenzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.07 g/mol | CAS Common Chemistry |
| 256.066 g/mol | RDKit | |
| 256.053 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 254.915983936 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 = 256.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3Cl2NO4S.
