4-(Methylsulfonyl)-2-nitroaniline - ≥97% , CAS No.21731-56-6

CAS: 21731-56-6 Cat. No.: N694996 Molecular Weight: 216.22 EC Number: 244-550-1 PubChem CID: 89024

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)C1=CC(=C(C=C1)N)[N+](=O)[O-]
• IUPAC Name: 4-methylsulfonyl-2-nitroaniline
• InChIKey: NDZFWKZHVAUUTN-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3
• Isomeric SMILES: CS(=O)(=O)C1=CC(=C(C=C1)N)[N+](=O)[O-]
• PubChem CID: 89024
• Molecular Weight: 216.22

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: Nitrobenzenes Benzenesulfonyl compounds Nitroaromatic compounds Sulfones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfonylaniline - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - Sulfone - Sulfonyl - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Amine - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Primary amine - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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

• Sensitivity: Light sensitive
• Melt Point(°C): 194-196
• Molecular Weight: 216.220 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 216.02 Da
• Monoisotopic Mass: 216.02 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 316.000
• 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