1-(Bromomethyl)-3-(methylsulfonyl)benzene - ≥95% , CAS No.82657-76-9

CAS: 82657-76-9 Cat. No.: B186781 Molecular Weight: 249.12 EC Number: 638-927-3

GRADE & PURITY ≥95%

Synonyms

1-(Bromomethyl)-3-(methylsulfonyl)benzene | Benzene, 1-(bromomethyl)-3-(methylsulfonyl)- | JRXBZWXKAYJVRI-UHFFFAOYSA-N | MFCD12025160 | 3-bromomethylphenyl methyl sulphone | 3-(Methylsulfonyl)benzyl bromide | EN300-227063 | DS-17338 | 1-(bromomethyl)-3-me

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

1-(Bromomethyl)-3-(methylsulfonyl)benzene | Benzene, 1-(bromomethyl)-3-(methylsulfonyl)- | JRXBZWXKAYJVRI-UHFFFAOYSA-N | MFCD12025160 | 3-bromomethylphenyl methyl sulphone | 3-(Methylsulfonyl)benzyl bromide | EN300-227063 | DS-17338 | 1-(bromomethyl)-3-me

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)C1=CC=CC(=C1)CBr
• IUPAC Name: 1-(bromomethyl)-3-methylsulfonylbenzene
• InChIKey: JRXBZWXKAYJVRI-UHFFFAOYSA-N
• INCHI: 1S/C8H9BrO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3
• Isomeric SMILES: CS(=O)(=O)C1=CC=CC(=C1)CBr
• Molecular Weight: 249.12
• Reaxy-Rn: 14005666
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14005666&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: Benzyl bromides Sulfones Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Benzyl halide - Benzyl bromide - Sulfonyl - Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - 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

• Molecular Weight: 249.130 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 247.951 Da
• Monoisotopic Mass: 247.951 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 230.000
• 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