2-Chloro-4-cyanobenzenesulfonyl chloride - ≥96% , CAS No.254749-11-6

CAS: 254749-11-6 Cat. No.: C169067 Molecular Weight: 236.08 EC Number: 626-290-4

GRADE & PURITY ≥96%

Synonyms

2-Chloro-4-Cyanobenzene-1-Sulfonyl Chloride | 2-CHLORO-4-CYANOBENZENESULFONYLCHLORIDE | SCHEMBL1020883 | AS-40355 | DTXSID10370903 | FT-0611753 | 2-chloranyl-4-cyano-benzenesulfonyl chloride | SY027530 | 2-Chloro-4-cyanobenzenesulphonyl chloride | AKOS005

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-Chloro-4-Cyanobenzene-1-Sulfonyl Chloride | 2-CHLORO-4-CYANOBENZENESULFONYLCHLORIDE | SCHEMBL1020883 | AS-40355 | DTXSID10370903 | FT-0611753 | 2-chloranyl-4-cyano-benzenesulfonyl chloride | SY027530 | 2-Chloro-4-cyanobenzenesulphonyl chloride | AKOS005

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C#N)Cl)S(=O)(=O)Cl
• IUPAC Name: 2-chloro-4-cyanobenzenesulfonyl chloride
• InChIKey: GNJOWOAPHOFJBW-UHFFFAOYSA-N
• INCHI: 1S/C7H3Cl2NO2S/c8-6-3-5(4-10)1-2-7(6)13(9,11)12/h1-3H
• Isomeric SMILES: C1=CC(=C(C=C1C#N)Cl)S(=O)(=O)Cl
• WGK Germany: 3
• Molecular Weight: 236.08
• Reaxy-Rn: 8832028
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8832028&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds
        • Level5 Benzenesulfonyl halides
          • Level6 Benzenesulfonyl chlorides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Benzenesulfonyl halides
• Direct Parent: Benzenesulfonyl chlorides
• Alternative Parents: Benzonitriles Chlorobenzenes Aryl chlorides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Nitriles Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl chloride - Benzonitrile - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Nitrile - Carbonitrile - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl chlorides. These are aromatic compounds containing a benzenesulfonyl group, where the sulfonyl moiety is singly boned to a chloride 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

• Sensitivity: Moisture sensitive
• Melt Point(°C): 102-106 °C
• Molecular Weight: 236.070 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 234.926 Da
• Monoisotopic Mass: 234.926 Da
• Topological Polar Surface Area: 66.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 326.000
• 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