Acid blue 113 , CAS No.3351-05-1

CAS: 3351-05-1 Cat. No.: A332374 Summenformel: C₃₂H₂₁N₅Na₂O₆S₂ Molekulargewicht: 681.65 EG-Nummer: 222-111-5

Synonyms

disodium;8-anilino-5-[[4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate | Fast Blue 5R | 1-Naphthalenesulfonic acid, 8-(phenylamino)-5-((4-((3-sulfophenyl)azo)-1-naphthalenyl)azo)-, disodium salt | Sodium 8-phenylamino-5-(4-

Storage

Protected from light,Room temperature,Desiccated

Shipped In

Normal

Übersicht

Acid blue 113 is a water soluble dye with λ|max|566nm. Acid blue 113 has been used in adsorption studies to analyze the ease of removal from the environment.

Acid blue 113 is a diazo dye widely used in the textile industry and tanneries. This dye has been used in adsorption and degradation studies for the decolorization and mineralization of toxic intermediates (such as aromatic amines) produced in textile wastewater

Specifications

Synonyme

disodium;8-anilino-5-[[4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate | Fast Blue 5R | 1-Naphthalenesulfonic acid, 8-(phenylamino)-5-((4-((3-sulfophenyl)azo)-1-naphthalenyl)azo)-, disodium salt | Sodium 8-phenylamino-5-(4-

Storage

Protected from light,Room temperature,Desiccated

Verschickt in

Normal

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC(=CC=C6)S(=O)(=O)[O-])C=CC=C3S(=O)(=O)[O-].[Na+].[Na+]

IUPAC Name

disodium;8-anilino-5-[[4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate

InChIKey

XPRMZBUQQMPKCR-UHFFFAOYSA-L

INCHI

1S/C32H23N5O6S2.2Na/c38-44(39,40)23-11-6-10-22(20-23)34-35-27-16-17-28(25-13-5-4-12-24(25)27)36-37-29-18-19-30(33-21-8-2-1-3-9-21)32-26(29)14-7-15-31(32)45(41,42)43;;/h1-20,33H,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2

Isomere SMILES

C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC(=CC=C6)S(=O)(=O)[O-])C=CC=C3S(=O)(=O)[O-].[Na+].[Na+]

WGK Deutschland

1

Molekulargewicht

681.65

Reaxy-Rn

5374289

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5374289&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Naphthalenes
      • Subclass 1,1'-azonaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Naphthalenes
• Subclass: 1,1'-azonaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,1'-azonaphthalenes
• Alternative Parents: 1-naphthalene sulfonates 1-naphthalene sulfonic acids and derivatives Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Aniline and substituted anilines Primary aromatic amines Sulfonyls Organosulfonic acids Azo compounds Secondary amines Propargyl-type 1,3-dipolar organic compounds Organic oxides Organic sodium salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1,1'-azonaphthalene - Naphthalene sulfonate - 1-naphthalene sulfonic acid or derivatives - Naphthalene sulfonic acid or derivatives - 1-naphthalene sulfonate - Benzenesulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Aniline or substituted anilines - Monocyclic benzene moiety - Primary aromatic amine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Organic alkali metal salt - Organic sodium salt - Amine - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organic cation - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 1,1'-azonaphthalenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to the 1-position of a naphthalene ring system. Naphthalene is a compound made up of two fused benzene rings.
• 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: light and moisture sensitive
• Molekulargewicht: 681.700 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 681.073 Da
• Monoisotopic Mass: 681.073 Da
• Topological Polar Surface Area: 193.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1230.000
• 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: 3

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