(2-Bromo-4-chlorophenyl)methanesulfonyl chloride - ≥95% , CAS No.1427379-23-4

CAS: 1427379-23-4 Cat. No.: B1261966 Molecular Weight: 303.99 EC Number: 970-440-4

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1Cl)Br)CS(=O)(=O)Cl
• IUPAC Name: (2-bromo-4-chlorophenyl)methanesulfonyl chloride
• InChIKey: AIGZXSHFFZCBBF-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrCl2O2S/c8-7-3-6(9)2-1-5(7)4-13(10,11)12/h1-3H,4H2
• Molecular Weight: 303.99

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Bromobenzenes Aryl chlorides Aryl bromides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Chlorobenzene - Aryl bromide - Aryl chloride - Aryl halide - Sulfonyl - Sulfonyl halide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Organobromide - Organohalogen compound - Organic oxygen compound - Organochloride - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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: 303.990 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 301.857 Da
• Monoisotopic Mass: 301.857 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 262.000
• 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