3，4，5，6-Tetrabromophenolsulfonephthalein - ≥95% , CAS No.77172-72-6

CAS: 77172-72-6 Cat. No.: T770779 Peso molecular: 669.96 Número EC: 628-837-2 PubChem CID: 564972

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)S(=O)(=O)O2)C4=CC=C(C=C4)O)O
• IUPAC Name: 4-[4,5,6,7-tetrabromo-3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol
• InChIKey: ARVZQGSXIKSAAY-UHFFFAOYSA-N
• INCHI: 1S/C19H10Br4O5S/c20-14-13-18(17(23)16(22)15(14)21)29(26,27)28-19(13,9-1-5-11(24)6-2-9)10-3-7-12(25)8-4-10/h1-8,24-25H
• Isómeros SMILES: C1=CC(=CC=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)S(=O)(=O)O2)C4=CC=C(C=C4)O)O
• WGK Alemania: 3
• PubChem CID: 564972
• Peso molecular: 669.96

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Benzoxathioles 1-hydroxy-2-unsubstituted benzenoids Organosulfonic acid esters Benzene and substituted derivatives Aryl bromides Oxacyclic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Phthalide - Benzoxathiole - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl bromide - Aryl halide - Benzenoid - Organosulfonic acid ester - Monocyclic benzene moiety - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• 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: 670.000 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 669.694 Da
• Monoisotopic Mass: 665.698 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 678.000
• 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