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Molecule
3-Chloro-4-Methylbenzenesulfonyl Chloride
CAS: 42413-03-6 · C7H6Cl2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42413-03-6
- Molecular Formula
- C7H6Cl2O2S
- Molecular Mass
- 225.10 g/mol
Identifiers
CAS Registry Number
42413-03-6
SMILES
Cc1ccc(S(=O)(=O)Cl)cc1Cl
InChI Key
GNYVVCRRZRVBDD-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Cl2O2S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,1H3
Names and Synonyms
- 3-Chloro-4-Methylbenzenesulfonyl Chloride Synonym
- Benzenesulfonyl chloride, 3-chloro-4-methyl- Synonym
- 3-Chloro-4-methylbenzenesulfonyl chloride Synonym
- 3-Chloro-4-toluenesulfonyl chloride Synonym
- 3-Chloro-p-toluene sulfochloride Synonym
- 3-Chloro-4-methylbenzene-1-sulfonyl chloride Synonym
- NSC 90118 Synonym
- 2-Chlorotoluene-4-sulfonic acid chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.10 g/mol | CAS Common Chemistry |
| 225.096 g/mol | RDKit | |
| 225.083 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(C(Cl)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2O2S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GNYVVCRRZRVBDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38 °C | CAS Common Chemistry |
| Name | 3-Chloro-4-methylbenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.575920000000001 | RDKit |
| 2.5759 | RDKit | |
| 2.81 | chempirical lib | |
| Molar Refractivity | 49.227800000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 223.946555792 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 = 225.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6Cl2O2S.
