Hexabromobenzene - analytical standard , CAS No.87-82-1

CAS: 87-82-1 Cat. No.: H114689 Molecular Weight: 551.49 Beilstein Registry Number: 1912586 EC Number: 201-773-9
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GRADE & PURITY Analytical standard ? Analytical standard — certified-purity material for quantitative calibration. Use to prepare calibration standards and validate analytical methods.
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
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Size
Status
Price
Qty
250mg
H114689-250mg
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Why this grade

analytical standard Analytical standard for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Normal Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 18 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

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
analytical standard
Storage
Room temperature
Shipped In
Normal
Grade
Analytical standard
Names and Identifiers
Canonical SmilesC1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)Br
IUPAC Name1,2,3,4,5,6-hexabromobenzene
InChIKeyCAYGQBVSOZLICD-UHFFFAOYSA-N
INCHI1S/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=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassHalobenzenes
Intermediate Tree Nodes Not available
Direct ParentBromobenzenes
Alternative Parents Aryl bromides  Organobromides  Hydrocarbon derivatives  
Molecular FrameworkAromatic homomonocyclic compounds
Substituents Bromobenzene - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
DescriptionThis 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
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
AR Tclin Androgen Receptor (11781 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
Melt Point(°C)>300°C
Molecular Weight551.500 g/mol
XLogP36.100
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Exact Mass551.504 Da
Monoisotopic Mass545.51 Da
Topological Polar Surface Area0.000 Ų
Heavy Atom Count12
Formal Charge0
Complexity104.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Citations of This Product
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]
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