Direct Scarlet B - AR , CAS No.3530-19-6

CAS: 3530-19-6 Cat. No.: D303519 Molecular Weight: 676.63 EC Number: 222-560-7

GRADE & PURITY AR

Synonyms

Benzanil Scarlet B | 1,3-Naphthalenedisulfonic acid, 8-((4'-((4-ethoxyphenyl)azo)(1,1'-biphenyl)-4-yl)azo)-7-hydroxy-, disodium salt | A0759 | Calcomine Scarlet B | Atlantic Scarlet B | Nitto Direct Scarlet B | UNII-C8A243528I | KBioGR_002238 | Paper Scar

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzanil Scarlet B | 1, 3-Naphthalenedisulfonic acid, 8-((4'-((4-ethoxyphenyl)azo)(1, 1'-biphenyl)-4-yl)azo)-7-hydroxy-, disodium salt | A0759 | Calcomine Scarlet B | Atlantic Scarlet B | Nitto Direct Scarlet B | UNII-C8A243528I | KBioGR_002238 | Paper Scar

Specifications & Purity

AR

Storage

Room temperature

Shipped In

Normal

Grade

AR

Names and Identifiers

• Canonical Smiles: CCOC1=CC=C(C=C1)N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=C(C=CC5=CC(=CC(=C54)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]
• IUPAC Name: disodium;8-[[4-[4-[(4-ethoxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate
• InChIKey: PHOZXQMVPWPNAP-UHFFFAOYSA-L
• INCHI: 1S/C30H24N4O8S2.2Na/c1-2-42-25-14-12-24(13-15-25)32-31-22-8-3-19(4-9-22)20-5-10-23(11-6-20)33-34-30-27(35)16-7-21-17-26(43(36,37)38)18-28(29(21)30)44(39,40)41;;/h3-18,35H,2H2,1H3,(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2
• Isomeric SMILES: CCOC1=CC=C(C=C1)N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=C(C=CC5=CC(=CC(=C54)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]
• Molecular Weight: 676.63
• Reaxy-Rn: 35235560
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35235560&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: 1-naphthalene sulfonates 1-naphthalene sulfonic acids and derivatives 2-naphthalene sulfonates 2-naphthalene sulfonic acids and derivatives Azobenzenes 1-sulfo,2-unsubstituted aromatic compounds Phenoxy compounds Phenol ethers Alkyl aryl ethers Phenoxides Organosulfonic acids Sulfonyls Azo compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Organic oxides Organic sodium salts Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene sulfonate - Azobenzene - 1-naphthalene sulfonic acid or derivatives - 2-naphthalene sulfonic acid or derivatives - Naphthalene sulfonic acid or derivatives - 1-naphthalene sulfonate - Benzidine - 2-naphthalene sulfonate - Naphthalene - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Phenol ether - Phenoxy compound - Phenoxide - Alkyl aryl ether - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic sulfonic acid or derivatives - Azo compound - Ether - Organic alkali metal salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic sodium salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic salt - Organic oxygen compound - Organic oxide - Organic cation - Aromatic homopolycyclic 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: Soluble in water
• Molecular Weight: 676.600 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 676.067 Da
• Monoisotopic Mass: 676.067 Da
• Topological Polar Surface Area: 210.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1170.000
• 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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