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Molecule
4-Bromobenzenesulfonyl Chloride
CAS: 98-58-8 · C6H4BrClO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-58-8
- Molecular Formula
- C6H4BrClO2S
- Molecular Mass
- 255.52 g/mol
Identifiers
CAS Registry Number
98-58-8
SMILES
O=S(=O)(Cl)c1ccc(Br)cc1
InChI Key
KMMHZIBWCXYAAH-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrClO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H
Names and Synonyms
- 4-Bromobenzenesulfonyl Chloride Systematic Name
- Benzenesulfonyl chloride, 4-bromo- Synonym
- Benzenesulfonyl chloride, p-bromo- Synonym
- 4-Bromobenzenesulfonyl chloride Synonym
- p-Bromobenzenesulfonyl chloride Synonym
- p-Bromophenylsulfonyl chloride Synonym
- Brosyl chloride Synonym
- p-Brosyl chloride Synonym
- 4-Bromophenylsulfonyl chloride Synonym
- (4-Bromophenyl)chlorosulfone Synonym
- NSC 4506 Synonym
- 4-Bromobenzene-1-sulfonyl chloride Synonym
- 4′-Bromobenzenesulfonyl chloride Synonym
- 4-Bromo-phenylsulphonylchloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.52 g/mol | CAS Common Chemistry |
| 255.51 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrClO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=KMMHZIBWCXYAAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76 °C | CAS Common Chemistry |
| Name | 4-Bromobenzenesulfonyl 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 | 2.3766000000000007 | RDKit |
| 2.3766 | RDKit | |
| Molar Refractivity | 47.18080000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 253.880390148 g/mol | RDKit |
| Boiling Point | 180 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 255.52 g/mol. Edit any field — others recompute live.
