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Molecule
2,5-Dichlorobenzenesulfonyl Chloride
CAS: 5402-73-3 · C6H3Cl3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5402-73-3
- Molecular Formula
- C6H3Cl3O2S
- Molecular Mass
- 245.51 g/mol
Identifiers
CAS Registry Number
5402-73-3
SMILES
O=S(=O)(Cl)c1cc(Cl)ccc1Cl
InChI Key
BXCOSWRSIISQSL-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl3O2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H
Names and Synonyms
- 2,5-Dichlorobenzenesulfonyl Chloride Systematic Name
- Benzenesulfonyl chloride, 2,5-dichloro- Synonym
- 2,5-Dichlorobenzenesulfonyl chloride Synonym
- 2,5-Dichlorophenylsulfonyl chloride Synonym
- NSC 8545 Synonym
- 2,5-Dichlorobenzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.51 g/mol | CAS Common Chemistry |
| 245.514 g/mol | RDKit | |
| 245.498 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC(Cl)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl3O2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=BXCOSWRSIISQSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39 °C | CAS Common Chemistry |
| Name | 2,5-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 |
| 2.9209 | RDKit | |
| 2.99 | chempirical lib | |
| Molar Refractivity | 49.50080000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 243.891933376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 245.51 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3Cl3O2S.
