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Molecule
4-Toluenesulfonyl Chloride
CAS: 98-59-9 · C7H7ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98-59-9
- Molecular Formula
- C7H7ClO2S
- Molecular Mass
- 190.65 g/mol
Identifiers
CAS Registry Number
98-59-9
SMILES
Cc1ccc(S(=O)(=O)Cl)cc1
InChI Key
YYROPELSRYBVMQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3
Names and Synonyms
- 4-Toluenesulfonyl Chloride Systematic Name
- Benzenesulfonyl chloride, 4-methyl- Synonym
- p-Toluenesulfonyl chloride Synonym
- 4-Methylbenzenesulfonyl chloride Synonym
- p-Methylbenzenesulfonyl chloride Synonym
- Tosyl chloride Synonym
- p-Toluenesulfochloride Synonym
- p-Tosyl chloride Synonym
- p-Tolylsulfonyl chloride Synonym
- 4-Toluenesulfonyl chloride Synonym
- Toluenesulfonyl chloride Synonym
- p-Toluenesulfonic acid chloride Synonym
- p-Methylphenylsulfonyl chloride Synonym
- 4-Tosyl chloride Synonym
- p-Toluenesulfonic chloride Synonym
- 4-Methylphenylsulfonyl chloride Synonym
- NSC 175822 Synonym
- 4-Toluolsulfonyl chloride Synonym
- 4-Methylbenzene-1-sulfonyl chloride Synonym
- 4-Methylbenzenesulphonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.65 g/mol | CAS Common Chemistry |
| 190.651 g/mol | RDKit | |
| 190.641 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Toluenesulfonyl_chloride | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YYROPELSRYBVMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69-71 °C | CAS Common Chemistry |
| Name | Tosyl chloride | CAS Common Chemistry |
| 4-Toluenesulfonyl chloride | CAS Common Chemistry | |
| Heavy Atom Count | 11 | 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 | 1.92252 | RDKit |
| 1.9225 | RDKit | |
| Molar Refractivity | 44.21780000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 189.985528144 g/mol | RDKit |
| Boiling Point | 146 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 190.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClO2S.
