Hexabromobenzene - ≥99% , CAS No.87-82-1

CAS: 87-82-1 Cat. No.: H114690 Molecular Weight: 551.49 Beilstein Registry Number: 1912586 EC Number: 201-773-9

GRADE & PURITY ≥99%

Synonyms

HEXABROMOBENZENE [HSDB] | PLASAFETY HBB | Perbromobenzene | HXBBZ | NSC 113975 | NCGC00164035-01 | LS-13109 | FT-0626943 | UNII-T01859XWIR | DTXCID404128 | 1,2,3,4,5,6-Hexabromobenzene | H0363 | HEXABROMOBENZENE | AI3-60220 | Hexabromobenzene, PESTANAL(R)

Storage

Room temperature

Shipped In

Normal

Overview

Hexabromobenzene is used as fire retardant in plastics, paper and electric manufactured goods. It undergoes protodebromination when treated with sodium methoxide in methanol and ethyl methyl ketone to give a mixture of tetrabromobenzenes.

Refer to the product′s Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.The porphyrinogenic potential of hexabromobenzene (HBB) with hexachlorobenzene was studied in the liver of primiparous rats.

Specifications

Synonyms

HEXABROMOBENZENE [HSDB] | PLASAFETY HBB | Perbromobenzene | HXBBZ | NSC 113975 | NCGC00164035-01 | LS-13109 | FT-0626943 | UNII-T01859XWIR | DTXCID404128 | 1, 2, 3, 4, 5, 6-Hexabromobenzene | H0363 | HEXABROMOBENZENE | AI3-60220 | Hexabromobenzene, PESTANAL(R)

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180198
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180198
• Canonical Smiles: C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)Br
• IUPAC Name: 1,2,3,4,5,6-hexabromobenzene
• InChIKey: CAYGQBVSOZLICD-UHFFFAOYSA-N
• INCHI: 1S/C6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9
• Isomeric SMILES: C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)Br
• WGK Germany: 3
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 551.49
• Beilstein: 1912586
• Reaxy-Rn: 1912586
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1912586&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene 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

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in hot Toluene almost transparency.
• Melt Point(°C): >300°C
• Molecular Weight: 551.500 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 551.504 Da
• Monoisotopic Mass: 545.51 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 104.000
• 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. Zihan Wang, Xiaoqing Ma, Qiaodan Li, Xinyao Tian, Jilei Si, Mauricio A. Melo.  (2023)  Fabrication of TiO2 nanorods/γ-graphyne boosting junction-driven charge transfer for efficient photoelectrochemical water splitting.  VACUUM,      [PMID:] [10.1016/j.vacuum.2023.112872]

2. Rui Hou, Siqi Zhang, Qianyi Huang, Lang Lin, Hengxiang Li, Jingxi Li, Shan Liu, Chengjun Sun, Xiangrong Xu.  (2023)  Role of Gastrointestinal Microbiota from Crucian Carp in Microbial Transformation and Estrogenicity Modification of Novel Plastic Additives.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:37462611] [10.1021/acs.est.3c03595]

3. Guiquan Liu, Guorong Wang, Zhiliang Jin.  (2023)  Subtly synthesized graphdiyne nano-lamellas as stable electrode material for supercapacitors.  ELECTROCHIMICA ACTA,      [PMID:] [10.1016/j.electacta.2023.142866]

4. Tong Xin, Mingxuan Chen, Zewei Liu, Ruiwen Luo, Qinglei Xing, Peng Bai, Xianghai Guo, Jiafei Lyu.  (2023)  Highly efficient separation of glucose and fructose by pore exclusion of zirconium-based metal − organic frameworks isomers.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2023.124038]

5. Huayan Fu, Ruiwen Luo, Panpan Liu, Shuning Yu, Qinglei Xing, Peng Bai, Xianghai Guo, Jiafei Lyu.  (2023)  Mixed matrix membrane for enhanced Ethanol/Water pervaporation separation by incorporation of hydrophilic Zr-MOF NU-906 in chitosan.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2023.123985]

6. Jiannan Chen, Xiuhua Xia, Peizhen Li, Hang Yu, Yunfei Xie, Yahui Guo, Weirong Yao, He Qian, Yuliang Cheng.  (2022)  A facile “off–on” fluorescence sensor for pentachlorophenol detection based on natural N and S co-doped carbon dots from crawfish shells.  FOOD CHEMISTRY,      [PMID:36371832] [10.1016/j.foodchem.2022.134802]

7. Tianyi Xu, Dongxu Jiao, Lei Zhang, Haiyan Zhang, Lirong Zheng, David J. Singh, Jingxiang Zhao, Weitao Zheng, Xiaoqiang Cui.  (2022)  Br-induced P-poor defective nickel phosphide for highly efficient overall water splitting.  APPLIED CATALYSIS B-ENVIRONMENTAL,      [PMID:] [10.1016/j.apcatb.2022.121686]

8. Meng Tian, Jing Qian, Jiawei Hou, Yadi Bai, Hai-Ying Jiang, Jingyun Ren.  (2022)  Promotion effect of free Ag+ ions on photocatalytic dechlorination processes.  Catalysis Science & Technology,  12  (10): (3209-3218).  [PMID:] [10.1039/D1CY02210E]

9. Dong Qiu, Chengli He, Yuxuan Lu, Qiaodan Li, Yang Chen, Xiaoli Cui.  (2021)  Assembling γ-graphyne surrounding TiO2 nanotube arrays: an efficient p–n heterojunction for boosting photoelectrochemical water splitting.  DALTON TRANSACTIONS,  50  (42): (15422-15432).  [PMID:34661591] [10.1039/D1DT01810H]

10. Mingbao Feng, Ruijuan Qu, Ying Li, Zhongbo Wei, Zunyao Wang.  (2013)  Biochemical biomarkers in liver and gill tissues of freshwater fish Carassius auratus following in vivo exposure to hexabromobenzene.  ENVIRONMENTAL TOXICOLOGY,  29  (12): (1460-1470).  [PMID:23804377] [10.1002/tox.21876]

11. Fan Li, Lei Lei, Yuxi Zhou, Xiaochen Wang, Yindan Zhang, Jianghuan Hua, Jian Han, Lihua Yang, Bingsheng Zhou.  (2024)  Comparative evaluation and QSAR modeling of developmental neurotoxicity of novel brominated flame retardants in zebrafish.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:39505034] [10.1016/j.scitotenv.2024.177341]

12. Meijuan Ding, Mei Li, Yijun Wang, Ziyu Li.  (2025)  Construction of graphdiyne-layered bimetallic hydroxide-derived oxide composite photocatalyst for hydrogen evolution.  INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,      [PMID:] [10.1016/j.ijhydene.2025.03.333]

13. Ziyu Li, Mei Li, Rongsheng Xu, Zhiliang Jin.  (2025)  Efficient photocatalytic hydrogen production by employing a graphdiyne/NH2-MIL-88B(Fe) composite.  PHYSICAL CHEMISTRY CHEMICAL PHYSICS,  27  (8): (4278-4289).  [PMID:39918343] [10.1039/D4CP04468A]

14. Shuning Yu, Chengyu Huangfu, Yulin Li, Anni Yang, Qinglei Xing, Yue Wu, Xianghai Guo, Jiafei Lyu.  (2024)  Unveiling the contribution of hexanuclear clusters for highly selective glucose conversion on Metal–Organic frameworks.  MICROPOROUS AND MESOPOROUS MATERIALS,      [PMID:] [10.1016/j.micromeso.2024.113131]

15. Meijuan Ding, Mei Li, Jingzhi Wang, Zhiliang Jin.  (2024)  Visible-Light-Induced Photocatalytic Hydrogen Evolution Performance of Graphdiyne-Alkyne Phosphating Mo–Metal-Organic Frameworks Heterojunction.  Solar RRL,      [PMID:] [10.1002/solr.202400041]

16. Yingjie Li, Wenfeng Li, Qingnan Liu, Hong Meng, Yingzhou Lu, Chunxi Li.  (2017)  Alkynyl carbon materials as novel and efficient sorbents for the adsorption of mercury(II) from wastewater.  Journal of Environmental Sciences,      [PMID:29908736] [10.1016/j.jes.2016.12.016]

17. Shenghao Zhang, Meiling Zhang, Yinhao Zhang, Yingxia Zong, Xu Hun.  (2025)  One-pot target-triggered catalytic DNA assembly for PEC nucleic acid assay based on GDY/CuSe modified electrode.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.113676]

18. Meng He, Xin Zhu, Yehui Ding, Lianjun Wang, Yuxing Luo, Xiangdong Ding, Xue Liu.  (2025)  Efficient N2/SF6 separation via intermolecular transient pores in polyaromatic hydrocarbons assembled monolayer prepared by a simple Langmuir–Schaefer approach.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.169948]