4-(Methylsulphonyl)Aniline Hydrochloride - ≥99% , CAS No.177662-76-9

CAS: 177662-76-9 Cat. No.: A699915 Molecular Weight: 207.68 EC Number: 674-168-4 PubChem CID: 2735180

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)C1=CC=C(C=C1)N.Cl
• IUPAC Name: 4-methylsulfonylaniline;hydrochloride
• InChIKey: NMEAGYKSZYLEAS-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO2S.ClH/c1-11(9,10)7-4-2-6(8)3-5-7;/h2-5H,8H2,1H3;1H
• Isomeric SMILES: CS(=O)(=O)C1=CC=C(C=C1)N.Cl
• PubChem CID: 2735180
• Molecular Weight: 207.68

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonylanilines
• Alternative Parents: Benzenesulfonyl compounds Sulfones Primary amines Organopnictogen compounds Organic zwitterions Organic oxides Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfonylaniline - Benzenesulfonyl group - Sulfone - Sulfonyl - Amine - Organic oxide - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organic zwitterion - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): >183(dec)
• Molecular Weight: 207.680 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 207.012 Da
• Monoisotopic Mass: 207.012 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 209.000
• 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: 2

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