Bromopyrogallol red - indicator , CAS No.16574-43-9

CAS: 16574-43-9 Cat. No.: B106034 Molecular Weight: 574.15 EC Number: 240-632-6

GRADE & PURITY Indicator

Synonyms

A6NS5EJ2GF | A16886B | Bromopyrogallol red | FT-0623261 | 2',7'-dibromo-1,1-dioxospiro[2,1lambda6-benzoxathiole-3,9'-xanthene]-3',4',5',6'-tetrol | Brompyrogallol Red | Q926954 | Bromopyrogallol Red, indicator grade, Dye content 70 % | US8987474, Bromopyr

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A6NS5EJ2GF | A16886B | Bromopyrogallol red | FT-0623261 | 2', 7'-dibromo-1, 1-dioxospiro[2, 1lambda6-benzoxathiole-3, 9'-xanthene]-3', 4', 5', 6'-tetrol | Brompyrogallol Red | Q926954 | Bromopyrogallol Red, indicator grade, Dye content 70 % | US8987474, Bromopyr

Specifications & Purity

indicator

Storage

Room temperature

Shipped In

Normal

Grade

Indicator

Names and Identifiers

• Pubchem Sid: 488186323
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186323
• Canonical Smiles: C1=CC=C2C(=C1)C3(C4=CC(=C(C(=C4OC5=C(C(=C(C=C53)Br)O)O)O)O)Br)OS2(=O)=O
• IUPAC Name: 2',7'-dibromo-1,1-dioxospiro[2,1λ6-benzoxathiole-3,9'-xanthene]-3',4',5',6'-tetrol
• InChIKey: QFXYYBXMARTXHI-UHFFFAOYSA-N
• INCHI: 1S/C19H10Br2O8S/c20-10-5-8-17(15(24)13(10)22)28-18-9(6-11(21)14(23)16(18)25)19(8)7-3-1-2-4-12(7)30(26,27)29-19/h1-6,22-25H
• Isomeric SMILES: C1=CC=C2C(=C1)C3(C4=CC(=C(C(=C4OC5=C(C(=C(C=C53)Br)O)O)O)O)Br)OS2(=O)=O
• WGK Germany: 3
• Molecular Weight: 574.15
• Reaxy-Rn: 9882393
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9882393&ln=

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 Benzoxathioles O-bromophenols M-bromophenols 1-hydroxy-4-unsubstituted benzenoids Organosulfonic acid esters Aryl bromides Polyols Oxacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Diaryl ether - Benzofuranone - Phthalide - Benzoxathiole - 3-bromophenol - 2-bromophenol - 1-hydroxy-4-unsubstituted benzenoid - Aryl bromide - Aryl halide - Benzenoid - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Oxacycle - Ether - Polyol - Organooxygen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen 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: 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 300°C
• Molecular Weight: 558.200 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 0
• Exact Mass: 557.844 Da
• Monoisotopic Mass: 555.846 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 756.000
• 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

References

1. Shan Sun, Sihua Qian, Jianping Zheng, Zhongjun Li, Hengwei Lin.  (2020)  A colorimetric sensor array for the discrimination of Chinese liquors.  ANALYST,  145  (21): (6968-6973).  [PMID:32856630] [10.1039/D0AN01496F]

2. Jihai Gu, Geoffrey Sunahara, Robert Duran, Jun Yao, Yongqiang Cui, CengCeng Tang, Hongquan Li, Victor G. Mihucz.  (2019)  Sb(III)-resistance mechanisms of a novel bacterium from non-ferrous metal tailings.  ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY,      [PMID:31614300] [10.1016/j.ecoenv.2019.109773]