2,5-Dibromobenzenesulfonyl chloride - ≥98% , CAS No.23886-64-8

CAS: 23886-64-8 Cat. No.: D138539 Molecular Weight: 334.41 EC Number: 623-873-5

GRADE & PURITY ≥98%

Synonyms

MFCD00060685 | STL363255 | AM86791 | 2,5-dibromobenzenesulphonyl chloride | 2,5-Dibromobenzenesulfonyl chloride | 2,5-dibromo-benzene-sulfonyl chloride | AKOS000200758 | N11646 | EN300-04789 | 2,5-Dibromobenzene-1-sulfonyl chloride | SCHEMBL198775 | 2,5-D

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

2,5-Dibromobenzenesulfonyl chloride may be used to synthesize 1,1-dimethylethyl (2S,4R)-4-{[(2,5-dibromophenyl)sulfonyl]amino}-2-methyl-1-pyrrolidinecarboxylate and 1-benzyl-2-(2,5-dibromophenyl)indole.It may also be employed for the preparation of the following compounds: methyl (2E)-3-[2-octyl-3-(2-methoxy-2-oxoethyl)-1,1-dioxido-2,3-dihydro-1,2-benzisothiazol-6-yl]acrylate,methyl (2E)-3-[2-(4-methoxyphenyl)-3-(2-methoxy-2-oxoethyl)-1,1-dioxido-2,3-dihydro-1,2-benzisothiazol-6-yl]acrylate,ethyl (2E)-3-[3-(2-ethoxy-2-oxoethyl)-2-(2-methoxybenzyl)-1,1-dioxido-2,3-dihydro-1,2-benzisothiazol-6-yl]acrylate.

Specifications

Synonyms

MFCD00060685 | STL363255 | AM86791 | 2, 5-dibromobenzenesulphonyl chloride | 2, 5-Dibromobenzenesulfonyl chloride | 2, 5-dibromo-benzene-sulfonyl chloride | AKOS000200758 | N11646 | EN300-04789 | 2, 5-Dibromobenzene-1-sulfonyl chloride | SCHEMBL198775 | 2, 5-D

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1Br)S(=O)(=O)Cl)Br
• IUPAC Name: 2,5-dibromobenzenesulfonyl chloride
• InChIKey: ZLMPLIWURYRGEB-UHFFFAOYSA-N
• INCHI: 1S/C6H3Br2ClO2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H
• Isomeric SMILES: C1=CC(=C(C=C1Br)S(=O)(=O)Cl)Br
• WGK Germany: 3
• Molecular Weight: 334.41
• Reaxy-Rn: 2694054
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2694054&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

• Sensitivity: Moisture sensitive
• Melt Point(°C): 69-73 °C
• Molecular Weight: 334.410 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 333.789 Da
• Monoisotopic Mass: 331.791 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 249.000
• 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