2,5-Dimethylbenzenesulfonyl chloride - ≥98% , CAS No.19040-62-1

CAS: 19040-62-1 Cat. No.: D122522 Molecular Weight: 204.67 EC Number: 638-949-3

GRADE & PURITY ≥98%

Synonyms

F0808-2037 | 2,5- Dimethyl-benzenesulfonyl chloride | Benzenesulfonylchloride, 2,5-dimethyl- | FZVZUIBYLZZOEW-UHFFFAOYSA- | D89699 | D0683 | 2,5-Dimethylbenzenesulphonyl chloride | InChI=1/C8H9ClO2S/c1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3 | SCHEMBL74272

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

F0808-2037 | 2, 5- Dimethyl-benzenesulfonyl chloride | Benzenesulfonylchloride, 2, 5-dimethyl- | FZVZUIBYLZZOEW-UHFFFAOYSA- | D89699 | D0683 | 2, 5-Dimethylbenzenesulphonyl chloride | InChI=1/C8H9ClO2S/c1-6-3-4-7(2)8(5-6)12(9, 10)11/h3-5H, 1-2H3 | SCHEMBL74272

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)C)S(=O)(=O)Cl
• IUPAC Name: 2,5-dimethylbenzenesulfonyl chloride
• InChIKey: FZVZUIBYLZZOEW-UHFFFAOYSA-N
• INCHI: 1S/C8H9ClO2S/c1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3
• Isomeric SMILES: CC1=CC(=C(C=C1)C)S(=O)(=O)Cl
• Molecular Weight: 204.67
• Reaxy-Rn: 2641846
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2641846&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: p-Xylenes Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl chloride - P-xylene - Xylene - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - 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: Hygroscopic;light sensitive;heat sensitive
• Boil Point(°C): 77°C
• Melt Point(°C): 21 °C
• Molecular Weight: 204.670 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 204.001 Da
• Monoisotopic Mass: 204.001 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 242.000
• 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