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Molecule
2-Methyl-5-Nitrobenzenesulfonyl Chloride
CAS: 121-02-8 · C7H6ClNO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 121-02-8
- Molecular Formula
- C7H6ClNO4S
- Molecular Mass
- 235.65 g/mol
Identifiers
CAS Registry Number
121-02-8
SMILES
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Cl
InChI Key
WPGVQDHXOUAJBW-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO4S/c1-5-2-3-6(9(10)11)4-7(5)14(8,12)13/h2-4H,1H3
Names and Synonyms
- 2-Methyl-5-Nitrobenzenesulfonyl Chloride Synonym
- Benzenesulfonyl chloride, 2-methyl-5-nitro- Synonym
- o-Toluenesulfonyl chloride, 5-nitro- Synonym
- 2-Methyl-5-nitrobenzenesulfonyl chloride Synonym
- 5-Nitro-o-toluenesulfonyl chloride Synonym
- 2-Methyl-5-nitrophenylsulfonyl chloride Synonym
- NSC 49752 Synonym
- 2-Methyl-5-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=C(C(=C1)S(=O)(=O)Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO4S/c1-5-2-3-6(9(10)11)4-7(5)14(8,12)13/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WPGVQDHXOUAJBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42.0-44.5 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 2-Methyl-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 | 1.83072 | RDKit |
| 1.8307 | RDKit | |
| Molar Refractivity | 50.87220000000002 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 |
| Boiling Point | 195-198 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
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.
