Rose Bengal B - Biochemical , CAS No.632-68-8

CAS: 632-68-8 Cat. No.: B300427 Fórmula: C₂₀H₂Cl₄I₄K₂O₅ Peso molecular: 1049.8 Número EC: 211-182-8 PubChem CID: 71553

Synonyms

632-68-8|Aizen Rose Bengal|Bengal Rose B|Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 4,5,6,7-tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodo-, dipotassium salt|Food red dye 105|Bengal Pink B|Bengal Red B|Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

632-68-8 | Aizen Rose Bengal | Bengal Rose B | Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 4,5,6,7-tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodo-, dipotassium salt | Food red dye 105 | Bengal Pink B | Bengal Red B | Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-

Especificaciones y pureza

Biochemical

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

Sonrisas canónicas

C1=C2C(=C(C(=C1I)[O-])I)OC3=C(C(=C(C=C3C24C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O4)I)[O-])I.[K+].[K+]

IUPAC Name

dipotassium;4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate

InChIKey

VQHHOXOLUXRQFQ-UHFFFAOYSA-L

INCHI

1S/C20H4Cl4I4O5.2K/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(25)15(29)13(27)17(3)32-18-4(20)2-6(26)16(30)14(18)28;;/h1-2,29-30H;;/q;2*+1/p-2

Isómeros SMILES

C1=C2C(=C(C(=C1I)[O-])I)OC3=C(C(=C(C=C3C24C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O4)I)[O-])I.[K+].[K+]

PubChem CID

71553

Peso molecular

1049.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: Diarylethers Phthalides Benzofuranones Isobenzofurans Phenoxides Aryl chlorides Aryl iodides Vinylogous halides Carboxylic acid esters Lactones Oxacyclic compounds Organic metal halides Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic potassium salts Organic zwitterions Organic oxides Organoiodides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Diaryl ether - Isobenzofuranone - Benzofuranone - Phthalide - Isocoumaran - Isobenzofuran - Phenoxide - Aryl chloride - Aryl halide - Aryl iodide - Benzenoid - Vinylogous halide - Carboxylic acid ester - Lactone - Organic metal halide - Carboxylic acid derivative - Oxacycle - Organic alkali metal salt - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic potassium salt - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organoiodide - Organooxygen compound - Organic salt - Organic zwitterion - Aromatic heteropolycyclic compound
• Descripción: 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: 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

Propiedades químicas y físicas

• Peso molecular: 1049.800 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 1049.41 Da
• Monoisotopic Mass: 1047.41 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 780.000
• 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

XLogP3