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2,4-Dichloro-5-Methylbenzenesulfonyl Chloride
CAS: 28286-86-4 | C7H5Cl3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28286-86-4
Molecular Formula:
C7H5Cl3O2S
Molecular Mass:
259.54 g/mol
Names and Synonyms:
2,4-Dichloro-5-Methylbenzenesulfonyl Chloride
Benzenesulfonyl chloride, 2,4-dichloro-5-methyl-
m-Toluenesulfonyl chloride, 4,6-dichloro-
2,4-Dichloro-5-methylbenzenesulfonyl chloride
2,4-Dichlorotoluene-5-sulfochloride
2,4-Dichloro-5-methylbenzene-1-sulfonyl chloride
Identifiers:
SMILES:
Cc1cc(S(=O)(=O)Cl)c(Cl)cc1Cl
InChI:
InChI=1S/C7H5Cl3O2S/c1-4-2-7(13(10,11)12)6(9)3-5(4)8/h2-3H,1H3
Key Properties
Melting Point
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 | 259.54 g/mol | CAS Common Chemistry |
| 259.541 g/mol | RDKit | |
| 257.90758344 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC(=C(Cl)C=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl3O2S/c1-4-2-7(13(10,11)12)6(9)3-5(4)8/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DFBKCDYLPLBSJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71 °C | CAS Common Chemistry |
| Name | 2,4-Dichloro-5-methylbenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.2293200000000013 | RDKit |
| Molar Refractivity | 54.237800000000014 | RDKit |
