4-Bromophenyl methyl sulfone - ≥98% , CAS No.3466-32-8

CAS: 3466-32-8 Cat. No.: B121828 Molecular Weight: 235.1 Beilstein Registry Number: 2045675 EC Number: 222-421-0

GRADE & PURITY ≥98%

Synonyms

1-Bromo-4-(methylsulphonyl)benzene | 4-bromo-1-(methylsulfonyl)benzene | Methyl 4-bromophenyl sulfone | J-620021 | MFCD00025065 | B3148 | Z432550092 | AC-1370 | AH-034/32832061 | 4-bromo phenyl methyl sulfone | Benzene, 1-bromo-4-(methylsulfonyl)- | W-106

Storage

Room temperature

Shipped In

Normal

Overview

4-Bromophenyl methyl sulfone may be used to synthesize:

• biaryl methyl sulfones

• 5-[[-4-(methylsulfonyl)phenyl]thio]thiophene-2-sulfonamide

• 1-[4-(methylsulfonyl)phenyl]-1H-pyrazole (Hmsppz)

• DuP 697 via reaction with (5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl)trimethylsilane

4-Bromophenyl methyl sulfone (1-bromo-4-(methylsulfonyl)benzene) can undergo coupling reaction with benzene sulfonamide in the presence of copper(I)iodide to form the corresponding N-aryl sulfonamide.

Specifications

Synonyms

1-Bromo-4-(methylsulphonyl)benzene | 4-bromo-1-(methylsulfonyl)benzene | Methyl 4-bromophenyl sulfone | J-620021 | MFCD00025065 | B3148 | Z432550092 | AC-1370 | AH-034/32832061 | 4-bromo phenyl methyl sulfone | Benzene, 1-bromo-4-(methylsulfonyl)- | W-106

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488185358
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185358
• Canonical Smiles: CS(=O)(=O)C1=CC=C(C=C1)Br
• IUPAC Name: 1-bromo-4-methylsulfonylbenzene
• InChIKey: FJLFSYRGFJDJMQ-UHFFFAOYSA-N
• INCHI: 1S/C7H7BrO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3
• Isomeric SMILES: CS(=O)(=O)C1=CC=C(C=C1)Br
• WGK Germany: 3
• Molecular Weight: 235.1
• Beilstein: 2045675
• Reaxy-Rn: 2045675
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2045675&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Bromobenzenes Aryl bromides Sulfones Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Sulfonyl - Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
• 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 Methanol
• Melt Point(°C): 103-107°C
• Molecular Weight: 235.100 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 233.935 Da
• Monoisotopic Mass: 233.935 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 209.000
• 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