N,N-Bis(2-chloroethyl)-p-toluenesulfonamide - technical grade, ≥90% , CAS No.42137-88-2

CAS: 42137-88-2 Cat. No.: N137232 Molecular Weight: 296.218 EC Number: 255-677-7

GRADE & PURITY Technical grade, ≥90%

Synonyms

N,N-bis(2-chloroethyl)-4-methylbenzene sulphonamide | NSC 49364 | SCHEMBL398044 | N,N-bis(2-chloroethyl)-4-toluenesulfonamide | C11H15Cl2NO2S | BMS582949 free base | N,N-Bis(2-chloroethyl)-p-toluenesulphonamide | AKOS003348366 | n,n-bis-(2-chloroethyl)-p-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

N, N-bis(2-chloroethyl)-4-methylbenzene sulphonamide | NSC 49364 | SCHEMBL398044 | N, N-bis(2-chloroethyl)-4-toluenesulfonamide | C11H15Cl2NO2S | BMS582949 free base | N, N-Bis(2-chloroethyl)-p-toluenesulphonamide | AKOS003348366 | n, n-bis-(2-chloroethyl)-p-

Specifications & Purity

technical grade, ≥90%

Storage

Room temperature

Shipped In

Normal

Grade

Technical grade

Purity

≥90%

Names and Identifiers

• Pubchem Sid: 488186964
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186964
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N(CCCl)CCCl
• IUPAC Name: N,N-bis(2-chloroethyl)-4-methylbenzenesulfonamide
• InChIKey: PTVBBIMKLOMGSY-UHFFFAOYSA-N
• INCHI: 1S/C11H15Cl2NO2S/c1-10-2-4-11(5-3-10)17(15,16)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CCCl)CCCl
• Molecular Weight: 296.218
• Reaxy-Rn: 2134258
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2134258&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides
            • Level7 N,N-disubstituted p-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds - P-toluenesulfonamides
• Direct Parent: N,N-disubstituted p-toluenesulfonamides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Nitrogen mustard compounds Organosulfonamides Aminosulfonyl compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Nitrogen mustard - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Organopnictogen compound - Alkyl halide - Alkyl chloride - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted.
• 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

• Melt Point(°C): 47 °C
• Molecular Weight: 296.200 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 295.02 Da
• Monoisotopic Mass: 295.02 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 302.000
• 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