4-Bromobenzenesulfonyl chloride - ≥98% , CAS No.98-58-8

CAS: 98-58-8 Cat. No.: B111194 Molecular Weight: 255.52 Beilstein Registry Number: 743518 EC Number: 202-683-2

GRADE & PURITY ≥98%

Synonyms

4-bromobenzene-1-sulfonyl chloride;p-Bromobenzenesulfonyl chloride | B0550 | 4-bromobenzensulfonyl chloride | 4-bromophenylsulfonyl chloride | SCHEMBL17574 | BROMOBENZENESULFONYL CHLORIDE, P- | EN300-16926 | InChI=1/C6H4BrClO2S/c7-5-1-3-6(4-2-5)11(8,9)10/

Storage

Room temperature,Argon charged

Shipped In

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Overview

Usually used as activating agent in the synthesis of oligodeoxyribo- and oligoribo- nucleotides in solution,and also used in the synthesis of 4-(N-allylsulfamoyl)phenylboronic acid.

Specifications

Synonyms

4-bromobenzene-1-sulfonyl chloride;p-Bromobenzenesulfonyl chloride | B0550 | 4-bromobenzensulfonyl chloride | 4-bromophenylsulfonyl chloride | SCHEMBL17574 | BROMOBENZENESULFONYL CHLORIDE, P- | EN300-16926 | InChI=1/C6H4BrClO2S/c7-5-1-3-6(4-2-5)11(8, 9)10/

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

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This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751329
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751329
• Canonical Smiles: C1=CC(=CC=C1S(=O)(=O)Cl)Br
• IUPAC Name: 4-bromobenzenesulfonyl chloride
• InChIKey: KMMHZIBWCXYAAH-UHFFFAOYSA-N
• INCHI: 1S/C6H4BrClO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H
• Isomeric SMILES: C1=CC(=CC=C1S(=O)(=O)Cl)Br
• WGK Germany: 3
• UN Number: 3261
• Packing Group: II
• Molecular Weight: 255.52
• Beilstein: 743518
• Reaxy-Rn: 743518
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=743518&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds
        • Level5 Benzenesulfonyl halides
          • Level6 Benzenesulfonyl chlorides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Benzenesulfonyl halides
• Direct Parent: Benzenesulfonyl chlorides
• Alternative Parents: Bromobenzenes Aryl bromides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl chloride - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Organobromide - Organohalogen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl chlorides. These are aromatic compounds containing a benzenesulfonyl group, where the sulfonyl moiety is singly boned to a chloride atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in Tetrahydrofuran, petroleum ether and 1,4-dioxane. Insoluble in water.
• Sensitivity: Moisture sensitive.
• Boil Point(°C): 153°C
• Melt Point(°C): 74-77°C
• Molecular Weight: 255.520 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 253.88 Da
• Monoisotopic Mass: 253.88 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 213.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Xuening Chen, Changkun Chen, Chengmiao Luo, Jianyong Liu, Zhonghui Lin.  (2024)  Discovery of UMI-77 as a novel Ku70/80 inhibitor sensitizing cancer cells to DNA damaging agents in vitro and in vivo.  EUROPEAN JOURNAL OF PHARMACOLOGY,      [PMID:38754534] [10.1016/j.ejphar.2024.176647]

2. Yucong Liao, Rui Wang, Shengqiu Zhao, Junjie Zhang, Shuohao Wu, Bingxuan Liu, Rui Chen, Tian Tian, Huanyu Jin, Haolin Tang.  (2025)  Enhancing Proton Delocalization in Non-Sulfonated Membranes through Coupled Electron-Withdrawing Groups for High-Temperature Fuel Cells.  ACS Nano,      [PMID:41255269] [10.1021/acsnano.5c15236]