Eosin B - ≥95% , CAS No.56360-46-4

CAS: 56360-46-4 Cat. No.: E697752 分子式: C₂₀H₈N₂O₉Br₂ 分子量: 580.09 PubChem CID: 452704

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: 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
• 異性体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ドイツ: 3
• PubChem CID: 452704
• 分子量: 580.09

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 屈折率: n20D1.87 (Predicted)
• 沸点（°C）: 663.61° C at 760 mmHg (Predicted)
• 融点（°C）: 275° C (lit.)(dec.)
• 分子量: 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