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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
Names and Synonyms:
4-Toluenesulfonyl Chloride
Benzenesulfonyl chloride, 4-methyl-
p-Toluenesulfonyl chloride
4-Methylbenzenesulfonyl chloride
p-Methylbenzenesulfonyl chloride
Tosyl chloride
p-Toluenesulfochloride
p-Tosyl chloride
p-Tolylsulfonyl chloride
4-Toluenesulfonyl chloride
Toluenesulfonyl chloride
p-Toluenesulfonic acid chloride
p-Methylphenylsulfonyl chloride
4-Tosyl chloride
p-Toluenesulfonic chloride
4-Methylphenylsulfonyl chloride
NSC 175822
4-Toluolsulfonyl chloride
4-Methylbenzene-1-sulfonyl chloride
4-Methylbenzenesulphonyl chloride
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)Cl)cc1
InChI:
InChI=1S/C7H7ClO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3
Key Properties
Boiling Point
146 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
69-71 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.65 g/mol | CAS Common Chemistry |
| 190.651 g/mol | RDKit | |
| 189.985528144 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Toluenesulfonyl_chloride | CAS Common Chemistry |
| Boiling Point | 146 °C @ Press: 15 Torr | 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 |
| Molar Refractivity | 44.21780000000002 | RDKit |
