(3-Chloro-4-fluorophenyl)methanesulfonyl chloride - ≥95% , CAS No.1211516-98-1

CAS: 1211516-98-1 Cat. No.: C1275735 Molecular Weight: 243.08 EC Number: 866-306-9 PubChem CID: 53414459

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1CS(=O)(=O)Cl)Cl)F
• IUPAC Name: (3-chloro-4-fluorophenyl)methanesulfonyl chloride
• InChIKey: UQJBTVUJRRGUTO-UHFFFAOYSA-N
• INCHI: 1S/C7H5Cl2FO2S/c8-6-3-5(1-2-7(6)10)4-13(9,11)12/h1-3H,4H2
• Isomeric SMILES: C1=CC(=C(C=C1CS(=O)(=O)Cl)Cl)F
• PubChem CID: 53414459
• Molecular Weight: 243.08

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: Fluorobenzenes
• Alternative Parents: Chlorobenzenes Aryl fluorides Aryl chlorides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Fluorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Sulfonyl - Sulfonyl halide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Organochloride - Organohalogen compound - Organic oxygen compound - Organofluoride - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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: 243.080 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 241.937 Da
• Monoisotopic Mass: 241.937 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