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

CAS: 42137-88-2 Cat. No.: N137232 Peso molecular: 296.218 Número EC: 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

Sinónimos

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-

Especificaciones y pureza

technical grade, ≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Technical grade

Pureza

≥90%

Nombres e identificadores

• Pubchem Sid: 488186964
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186964
• Sonrisas canónicas: 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
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CCCl)CCCl
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides
            • Level7 N,N-disubstituted p-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 47 °C
• Peso molecular: 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