Azoic diazo component 48 - ≥95% , CAS No.91-91-8

CAS: 91-91-8 Cat. No.: A353014 Molecular Weight: 475.47+x(161.44) EC Number: 202-106-4

GRADE & PURITY ≥95%

Synonyms

NSC 36551 | D90630 | Tetrazotized-o-dianisidine chloride | 3,3'-Dimethoxy-[1,1'-biphenyl]-4,4'-bis(diazonium) chloride | Azoic diazo component 48 | EINECS 202-106-4 | SCHEMBL5384716 | Fast Blue B Salt | 1185241-32-0 | Diazo Blue B | FAST BLUE SALT B (CI 3

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC 36551 | D90630 | Tetrazotized-o-dianisidine chloride | 3, 3'-Dimethoxy-[1, 1'-biphenyl]-4, 4'-bis(diazonium) chloride | Azoic diazo component 48 | EINECS 202-106-4 | SCHEMBL5384716 | Fast Blue B Salt | 1185241-32-0 | Diazo Blue B | FAST BLUE SALT B (CI 3

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]#N)OC)[N+]#N.[Cl-].[Cl-]
• IUPAC Name: 4-(4-diazonio-3-methoxyphenyl)-2-methoxybenzenediazonium;dichloride
• InChIKey: LHYQAEFVHIZFLR-UHFFFAOYSA-L
• INCHI: 1S/C14H12N4O2.2ClH/c1-19-13-7-9(3-5-11(13)17-15)10-4-6-12(18-16)14(8-10)20-2;;/h3-8H,1-2H3;2*1H/q+2;;/p-2
• Isomeric SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]#N)OC)[N+]#N.[Cl-].[Cl-]
• Alternate CAS: 14263-94-6
• Molecular Weight: 475.47+x(161.44)
• Reaxy-Rn: 3924353
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3924353&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Benzidines
          • Level6 3,3'-disubstituted benzidines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Benzidines
• Direct Parent: 3,3'-disubstituted benzidines
• Alternative Parents: Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Organic diazonium salts Organopnictogen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3,3'-disubstituted benzidine - Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Organic diazonium salt - Ether - Organic nitrogen compound - Organic salt - Organic chloride salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.
• 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

• Molecular Weight: 339.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 338.034 Da
• Monoisotopic Mass: 338.034 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 383.000
• 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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