Eosin B - ≥95% , CAS No.56360-46-4

CAS: 56360-46-4 Cat. No.: E697752 Formula: C₂₀H₈N₂O₉Br₂ Molecular Weight: 580.09 PubChem CID: 452704

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)[N+](=O)[O-])O)Br)Br)O)[N+](=O)[O-]
• IUPAC Name: 4',5'-dibromo-3',6'-dihydroxy-2',7'-dinitrospiro[2-benzofuran-3,9'-xanthene]-1-one
• InChIKey: ZBQZBWKNGDEDOA-UHFFFAOYSA-N
• INCHI: 1S/C20H8Br2N2O9/c21-13-15(25)11(23(28)29)5-9-17(13)32-18-10(6-12(24(30)31)16(26)14(18)22)20(9)8-4-2-1-3-7(8)19(27)33-20/h1-6,25-26H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)[N+](=O)[O-])O)Br)Br)O)[N+](=O)[O-]
• WGK Germany: 3
• PubChem CID: 452704
• Molecular Weight: 580.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: Diarylethers Phthalides Benzofuranones Isobenzofurans O-bromophenols Nitroaromatic compounds Aryl bromides Carboxylic acid esters Lactones Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organic zwitterions Organobromides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Diaryl ether - Benzofuranone - Isobenzofuranone - Phthalide - Isocoumaran - Isobenzofuran - Nitroaromatic compound - 2-bromophenol - Aryl bromide - Aryl halide - Benzenoid - Carboxylic acid ester - Lactone - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic oxoazanium - Oxacycle - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organobromide - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
• External Descriptors: C-nitro compound - organobromine compound - 2-benzofurans - xanthenes - lactone - oxaspiro compound

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

• Refractive Index: n20D1.87 (Predicted)
• Boil Point(°C): 663.61° C at 760 mmHg (Predicted)
• Melt Point(°C): 275° C (lit.)(dec.)
• Molecular Weight: 580.100 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 0
• Exact Mass: 579.858 Da
• Monoisotopic Mass: 577.86 Da
• Topological Polar Surface Area: 168.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 804.000
• 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