(6-Chloropyridin-3-yl)methanesulfonyl chloride - ≥95% , CAS No.683813-60-7

CAS: 683813-60-7 Cat. No.: C1335504 Molecular Weight: 226.07 EC Number: 846-126-7 PubChem CID: 43455424

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=NC=C1CS(=O)(=O)Cl)Cl
• IUPAC Name: (6-chloropyridin-3-yl)methanesulfonyl chloride
• InChIKey: PHGINWFLGGHDGG-UHFFFAOYSA-N
• INCHI: 1S/C6H5Cl2NO2S/c7-6-2-1-5(3-9-6)4-12(8,10)11/h1-3H,4H2
• Isomeric SMILES: C1=CC(=NC=C1CS(=O)(=O)Cl)Cl
• PubChem CID: 43455424
• Molecular Weight: 226.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-halopyridines
• Alternative Parents: Aryl chlorides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halopyridine - Aryl chloride - Aryl halide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Heteroaromatic compound - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organohalogen compound - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom.
• 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: 226.080 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 224.942 Da
• Monoisotopic Mass: 224.942 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 236.000
• 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