Fast Blue B , CAS No.20282-70-6

CAS: 20282-70-6 Cat. No.: F1368493 Molecular Weight: 268.27 EC Number: 243-681-1

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]#N)OC)[N+]#N
• IUPAC Name: 4-(4-diazonio-3-methoxyphenyl)-2-methoxybenzenediazonium
• InChIKey: QMMMCTXNYMSXLI-UHFFFAOYSA-N
• INCHI: 1S/C14H12N4O2/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/q+2
• Molecular Weight: 268.27

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 salts Hydrocarbon derivatives Organic cations
• 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 oxygen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic cation - 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: aromatic diazonium ion

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: 268.270 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 268.096 Da
• Monoisotopic Mass: 268.096 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 2
• 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: 1