C.I.Direct Black 22 - ≥98% , CAS No.6473-13-8

CAS: 6473-13-8 Cat. No.: C355658 Formule: C₄₄H₃₂N₁₃Na₃O₁₁S₃ Poids moléculaire: 1083.97 Numéro CE: 229-326-3

GRADE & PURITY ≥98%

Synonyms

C.I. DIRECT BLACK 22 | Sodium 6-((2,4-diaminophenyl)diazenyl)-3-((4-((4-((7-((2,4-diaminophenyl)diazenyl)-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl)-2-sulfonatophenyl)amino)phenyl)diazenyl)-4-hydroxynaphthalene-2-sulfonate | 2-Naphthalenesulfonic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

C.I. DIRECT BLACK 22 | Sodium 6-((2,4-diaminophenyl)diazenyl)-3-((4-((4-((7-((2,4-diaminophenyl)diazenyl)-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl)-2-sulfonatophenyl)amino)phenyl)diazenyl)-4-hydroxynaphthalene-2-sulfonate | 2-Naphthalenesulfonic acid

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Sourires canoniques

C1=CC(=CC=C1NC2=C(C=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N=NC5=C(C=C(C=C5)N)N)S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC6=C(C=C7C=CC(=CC7=C6O)N=NC8=C(C=C(C=C8)N)N)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

IUPAC Name

trisodium;6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-2-sulfonatoanilino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate

InChIKey

QTFHTNFVUCUDIR-UHFFFAOYSA-K

INCHI

1S/C44H35N13O11S3.3Na/c45-24-3-12-35(33(47)17-24)54-51-28-5-1-22-15-39(70(63,64)65)41(43(58)31(22)19-28)56-50-27-9-7-26(8-10-27)49-37-14-11-30(21-38(37)69(60,61)62)53-57-42-40(71(66,67)68)16-23-2-6-29(20-32(23)44(42)59)52-55-36-13-4-25(46)18-34(36)48;;;/h1-21,49,58-59H,45-48H2,(H,60,61,62)(H,63,64,65)(H,66,67,68);;;/q;3*+1/p-3

Isomères SMILES

C1=CC(=CC=C1NC2=C(C=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N=NC5=C(C=C(C=C5)N)N)S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC6=C(C=C7C=CC(=CC7=C6O)N=NC8=C(C=C(C=C8)N)N)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Poids moléculaire

1083.97

Reaxy-Rn

9184202

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9184202&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Level5 Naphthalene sulfonates
          • Level6 2-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 2-naphthalene sulfonates
• Alternative Parents: 2-naphthalene sulfonic acids and derivatives Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Aniline and substituted anilines Phenoxides Primary aromatic amines Sulfonyls Organosulfonic acids Azo compounds Propargyl-type 1,3-dipolar organic compounds Secondary amines Organooxygen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalene sulfonic acid or derivatives - 2-naphthalene sulfonate - Benzenesulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Aniline or substituted anilines - Phenoxide - Monocyclic benzene moiety - Primary aromatic amine - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic alkali metal salt - Secondary amine - Organic sodium salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organic zwitterion - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic salt - Amine - Organic nitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• 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

Propriétés chimiques et physiques

• Point de fusion (°C): >360° C
• Poids moléculaire: 1084.000 g/mol
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 10
• Exact Mass: 1083.12 Da
• Monoisotopic Mass: 1083.12 Da
• Topological Polar Surface Area: 452.000 Ų
• Heavy Atom Count: 74
• Formal Charge: 0
• Complexity: 2220.000
• 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: 4

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