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Molecule
4-Methyl-3-Nitrobenzenesulfonyl Chloride
CAS: 616-83-1 · C7H6ClNO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 616-83-1
- Molecular Formula
- C7H6ClNO4S
- Molecular Mass
- 235.65 g/mol
Identifiers
CAS Registry Number
616-83-1
SMILES
Cc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChI Key
OQFYBGANSUNUAO-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO4S/c1-5-2-3-6(14(8,12)13)4-7(5)9(10)11/h2-4H,1H3
Names and Synonyms
- 4-Methyl-3-Nitrobenzenesulfonyl Chloride Synonym
- Benzenesulfonyl chloride, 4-methyl-3-nitro- Synonym
- p-Toluenesulfonyl chloride, 3-nitro- Synonym
- 4-Methyl-3-nitrobenzenesulfonyl chloride Synonym
- 2-Nitrotoluene-4-sulfonyl chloride Synonym
- 4-Methyl-3-nitrobenzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.65 g/mol | CAS Common Chemistry |
| 235.648 g/mol | RDKit | |
| 235.638 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1C)S(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO4S/c1-5-2-3-6(14(8,12)13)4-7(5)9(10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OQFYBGANSUNUAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34 °C | CAS Common Chemistry |
| Name | 4-Methyl-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 | 1.8307200000000003 | RDKit |
| 1.8307 | RDKit | |
| Molar Refractivity | 50.87220000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 234.970606352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 235.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClNO4S.
