2，6-Dichloro-4-(methylsulfonyl)aniline - ≥95% , CAS No.80866-96-2

CAS: 80866-96-2 Cat. No.: D698491 Peso molecular: 240.11 Número EC: 279-599-8 PubChem CID: 617418

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CS(=O)(=O)C1=CC(=C(C(=C1)Cl)N)Cl
• IUPAC Name: 2,6-dichloro-4-methylsulfonylaniline
• InChIKey: JMVVMLXAGZVYMB-UHFFFAOYSA-N
• INCHI: 1S/C7H7Cl2NO2S/c1-13(11,12)4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3
• Isómeros SMILES: CS(=O)(=O)C1=CC(=C(C(=C1)Cl)N)Cl
• PubChem CID: 617418
• Peso molecular: 240.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonylanilines
• Alternative Parents: Benzenesulfonyl compounds Dichlorobenzenes Aryl chlorides Sulfones Primary amines Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfonylaniline - Benzenesulfonyl group - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Sulfonyl - Sulfone - Amine - Primary amine - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sulfonylanilines. These are compounds containing an aniline moiety, which is para-substituted by a sulfonyl group.
• 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): 155-158
• Peso molecular: 240.110 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 238.957 Da
• Monoisotopic Mass: 238.957 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 263.000
• 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