2,2'-Benzidinedisulfonic Acid (contains 30% Water at maximum) - ≥70%(T) , CAS No.117-61-3

CAS: 117-61-3 Cat. No.: B152530 Molecular Weight: 344.36 EC Number: 204-200-0

GRADE & PURITY ≥70%(T)

Synonyms

[1,1'-Biphenyl]-2,2'-disulfonic acid, 4,4'-diamino- | 2.2'-Benzidindisulfosaure | Benzidine-2,2'-disulfonic acid | 4,4'-Diamino-(1,1'-biphenyl)-2,2'-disulfonic acid | 6,6'-Bimetanilic acid | W-108561 | 2,2'-Benzidinedisulfonic acid | 4,2'-biphenyldisulfon

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

[1, 1'-Biphenyl]-2, 2'-disulfonic acid, 4, 4'-diamino- | 2.2'-Benzidindisulfosaure | Benzidine-2, 2'-disulfonic acid | 4, 4'-Diamino-(1, 1'-biphenyl)-2, 2'-disulfonic acid | 6, 6'-Bimetanilic acid | W-108561 | 2, 2'-Benzidinedisulfonic acid | 4, 2'-biphenyldisulfon

Specifications & Purity

≥70%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥70%(T)

Names and Identifiers

• Pubchem Sid: 488180755
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180755
• Canonical Smiles: C1=CC(=C(C=C1N)S(=O)(=O)O)C2=C(C=C(C=C2)N)S(=O)(=O)O
• IUPAC Name: 5-amino-2-(4-amino-2-sulfophenyl)benzenesulfonic acid
• InChIKey: MBJAPGAZEWPEFB-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2O6S2/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20)
• Isomeric SMILES: C1=CC(=C(C=C1N)S(=O)(=O)O)C2=C(C=C(C=C2)N)S(=O)(=O)O
• RTECS: DV5230000
• Molecular Weight: 344.36
• Reaxy-Rn: 2675524
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2675524&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzidines
• Alternative Parents: Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Aniline and substituted anilines Sulfonyls Organosulfonic acids Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzidine - Benzenesulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Aniline or substituted anilines - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Amine - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzidines. These are organic compounds containing the benzidine skeleton, made up of a biphenyl ring system substituted at the 4- and 4'-positions with a unsubstituted amine 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

• Solubility: Insoluble in water.
• Molecular Weight: 344.400 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 344.014 Da
• Monoisotopic Mass: 344.014 Da
• Topological Polar Surface Area: 178.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 540.000
• 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

References

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