4-Methanesulfonylbenzene-1,2-diamine - ≥98% , CAS No.21731-57-7

CAS: 21731-57-7 Cat. No.: M182827 Molecular Weight: 186.23 EC Number: 960-617-4

GRADE & PURITY ≥98%

Synonyms

1,2-Benzenediamine, 4-(methylsulfonyl)- | FT-0716713 | 4-Methanesulfonyl-benzene-1,2-diamine | 4-methanesulfonylbenzene-1,2-diamine | 4-methylsulfonylbenzene-1,2-diamine | 4-(Methylsulfonyl)-1,2-benzenediamine | Z273611684 | MFCD00720917 | DTXSID20426243

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

1, 2-Benzenediamine, 4-(methylsulfonyl)- | FT-0716713 | 4-Methanesulfonyl-benzene-1, 2-diamine | 4-methanesulfonylbenzene-1, 2-diamine | 4-methylsulfonylbenzene-1, 2-diamine | 4-(Methylsulfonyl)-1, 2-benzenediamine | Z273611684 | MFCD00720917 | DTXSID20426243

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504764410
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764410
• Canonical Smiles: CS(=O)(=O)C1=CC(=C(C=C1)N)N
• IUPAC Name: 4-methylsulfonylbenzene-1,2-diamine
• InChIKey: XWUNCRCMUXPZDR-UHFFFAOYSA-N
• INCHI: 1S/C7H10N2O2S/c1-12(10,11)5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3
• Isomeric SMILES: CS(=O)(=O)C1=CC(=C(C=C1)N)N
• Molecular Weight: 186.23
• Reaxy-Rn: 778283
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=778283&ln=

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 Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfonylaniline - Benzenesulfonyl group - Sulfonyl - Sulfone - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organonitrogen compound - Amine - 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
• Molecular Weight: 186.230 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 186.046 Da
• Monoisotopic Mass: 186.046 Da
• Topological Polar Surface Area: 94.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 245.000
• 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