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3,4-Dichlorobenzenesulfonyl Chloride
CAS: 98-31-7 | C6H3Cl3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-31-7
Molecular Formula:
C6H3Cl3O2S
Molecular Mass:
245.51 g/mol
Names and Synonyms:
3,4-Dichlorobenzenesulfonyl Chloride
Benzenesulfonyl chloride, 3,4-dichloro-
3,4-Dichlorobenzenesulfonyl chloride
3,4-Dichlorophenylsulfonyl chloride
NSC 2651
3,4-Dichlorobenzene-1-sulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1ccc(Cl)c(Cl)c1
InChI:
InChI=1S/C6H3Cl3O2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H
Key Properties
Melting Point
67-69 °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 | 245.51 g/mol | CAS Common Chemistry |
| 245.514 g/mol | RDKit | |
| 243.891933376 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl3O2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=NYIBPWGZGSXURD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-69 °C | CAS Common Chemistry |
| Name | 3,4-Dichlorobenzenesulfonyl 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 | 2.9209000000000005 | RDKit |
| Molar Refractivity | 49.50080000000001 | RDKit |
