2-bromo-3-(trifluoromethyl)benzenesulfonyl Chloride , CAS No.55695-21-1

CAS: 55695-21-1 Cat. No.: B1292625 Molecular Weight: 323.52

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)S(=O)(=O)Cl)Br)C(F)(F)F
• IUPAC Name: 2-bromo-3-(trifluoromethyl)benzenesulfonyl chloride
• InChIKey: AWLHRPVOQDBLGH-UHFFFAOYSA-N
• INCHI: 1S/C7H3BrClF3O2S/c8-6-4(7(10,11)12)2-1-3-5(6)15(9,13)14/h1-3H
• Molecular Weight: 323.52

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzenesulfonyl chlorides Bromobenzenes Aryl bromides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzenesulfonyl chloride - Benzenesulfonyl group - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Organofluoride - Organobromide - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organosulfur compound - Alkyl halide - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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: 323.520 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 321.868 Da
• Monoisotopic Mass: 321.868 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 324.000
• 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