Tetrabromophenol blue - indicator , CAS No.4430-25-5

CAS: 4430-25-5 Cat. No.: T100508 Molecular Weight: 985.54 Beilstein Registry Number: 378438 EC Number: 224-622-9 PubChem CID: 78159

GRADE & PURITY Indicator

Synonyms

NSC11236 | Phenol, 4,4'-(4,5,6,7-tetrabromo-1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo- | Q27288730 | o-Toluenesulfonic acid,4,5,6-tetrabromo-.alpha.,.alpha.-bis(3,5-dibromo-4-hydroxyphenyl)-.alpha.-hydroxy- | PHENOL, 4,4'-(4,5,6,7-TETRABRO

Storage

Room temperature,Desiccated,Cool

Shipped In

Normal

Specifications

Synonyms

NSC11236 | Phenol, 4, 4'-(4, 5, 6, 7-tetrabromo-1, 1-dioxido-3H-2, 1-benzoxathiol-3-ylidene)bis[2, 6-dibromo- | Q27288730 | o-Toluenesulfonic acid, 4, 5, 6-tetrabromo-.alpha., .alpha.-bis(3, 5-dibromo-4-hydroxyphenyl)-.alpha.-hydroxy- | PHENOL, 4, 4'-(4, 5, 6, 7-TETRABRO

Specifications & Purity

indicator

Storage

Room temperature, Desiccated, Cool

Shipped In

Normal

Grade

Indicator

Names and Identifiers

• Pubchem Sid: 504755256
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755256
• Canonical Smiles: C1=C(C=C(C(=C1Br)O)Br)C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)S(=O)(=O)O2)C4=CC(=C(C(=C4)Br)O)Br
• IUPAC Name: 2,6-dibromo-4-[4,5,6,7-tetrabromo-3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol
• InChIKey: QPMIVFWZGPTDPN-UHFFFAOYSA-N
• INCHI: 1S/C19H6Br8O5S/c20-7-1-5(2-8(21)16(7)28)19(6-3-9(22)17(29)10(23)4-6)11-12(24)13(25)14(26)15(27)18(11)33(30,31)32-19/h1-4,28-29H
• Isomeric SMILES: C1=C(C=C(C(=C1Br)O)Br)C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)S(=O)(=O)O2)C4=CC(=C(C(=C4)Br)O)Br
• WGK Germany: 3
• PubChem CID: 78159
• Molecular Weight: 985.54
• Beilstein: 378438
• Reaxy-Rn: 378438

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Benzoxathioles O-bromophenols Bromobenzenes Organosulfonic acid esters Aryl bromides Oxacyclic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Phthalide - Benzoxathiole - 2-halophenol - 2-bromophenol - Bromobenzene - Phenol - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 204°C
• Molecular Weight: 985.500 g/mol
• XLogP3: 8.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 985.332 Da
• Monoisotopic Mass: 977.34 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 791.000
• 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. Nie Beixi, Zhao Shaoyu, Deng Muhan, Yu Peng, Yang Yi, Lei Weixin, Yin Lu.  (2021)  Single-Layered Paper-Based Microfluidic Devices Made by Paint-Spraying Technique with Great Barrier Resistance for Colorimetric Assays.  JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY,  32  (3): (599-608).  [PMID:] [10.21577/0103-5053.20200213]

2. Qian Liu, Penghui Ren, Xiaofei Wang, Yuanzuo Li, Yanhui Yang.  (2018)  Experimental and Theoretical Investigation of the Photoelectrical Properties of Tetrabromophenol Blue- and Bromoxylenol Blue-Based Solar Cells.  Journal of Nanomaterials,      [PMID:] [10.1155/2018/9720595]

3. Tingting Chen, Liyuan Zhang, Yizhen Chen, Renhui Qiu, Wendi Liu.  (2024)  Non-isothermal curing kinetics of soybean oil-based resins: Effect of initiator and reactive diluent.  PROGRESS IN ORGANIC COATINGS,      [PMID:] [10.1016/j.porgcoat.2023.108178]

4. Guangju Liu, Na Li, Xiang Gao.  (2025)  Novel sulfonylimide photo-acid generators for deep ultraviolet photoresist with improved acid diffusion inhibition performance through retarding the anion diffusion.  JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,      [PMID:] [10.1016/j.jphotochem.2025.116279]

5. Li WanYun, Shi ZhuanZhuan, Fang Can, Lu Yao, Yu Ling, Li Chang Ming.  (2017)  Integration of paper and micropipette tip to build a “sample-in, answer-out” point-of-care device.  Microfluidics and Nanofluidics,  21  (4): (1-8).  [PMID:] [10.1007/s10404-017-1901-z]