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3-Chloro-2-Methylbenzenesulfonyl Chloride
CAS: 80563-86-6 | C7H6Cl2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80563-86-6
Molecular Formula:
C7H6Cl2O2S
Molecular Mass:
225.10 g/mol
Names and Synonyms:
3-Chloro-2-Methylbenzenesulfonyl Chloride
Benzenesulfonyl chloride, 3-chloro-2-methyl-
o-Toluenesulfonyl chloride, 3-chloro-
3-Chloro-2-methylbenzenesulfonyl chloride
3-Chloro-2-methylbenzene-1-sulfonyl chloride
3-Chloro-2-methylphenylsulfonyl chloride
2-Methyl-3-chlorobenzenesulfonyl chloride
Identifiers:
SMILES:
Cc1c(Cl)cccc1S(=O)(=O)Cl
InChI:
InChI=1S/C7H6Cl2O2S/c1-5-6(8)3-2-4-7(5)12(9,10)11/h2-4H,1H3
Key Properties
Melting Point
72 °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 | 225.10 g/mol | CAS Common Chemistry |
| 225.09599999999998 g/mol | RDKit | |
| 223.946555792 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C=1C=CC=C(Cl)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2O2S/c1-5-6(8)3-2-4-7(5)12(9,10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSIYKAQPQRTBPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C | CAS Common Chemistry |
| Name | 3-Chloro-2-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 |
| Molar Refractivity | 49.227800000000016 | RDKit |
