Fluorobenzene Standard - 2000ug/ml in Purge and Trap Methanol , CAS No.462-06-6

CAS: 462-06-6 Cat. No.: F128178 Molecular Weight: 96.1 Beilstein Registry Number: 1236623 EC Number: 207-321-7

GRADE & PURITY 2000ug/ml in Purge and Trap Methanol

Synonyms

FLUOROBENZENE|462-06-6|Benzene, fluoro-|Monofluorobenzene|Phenyl fluoride|Fluorobenzenes|4-fluorobenzene|Fluorbenzol|fluoro-benzene|CHEBI:5115|G3TSZ68K12|DTXSID4025329|NSC-68416|EINECS 207-321-7|NSC 68416|UN2387|C6H5F|UNII-G3TSZ68K12|Fluobenzene|fluoranyl

Storage

Room temperature

Shipped In

FedEx DG Service

Overview

Internal Standards & Surrogates US EPA Methods:524.2

Specifications

Synonyms

FLUOROBENZENE | 462-06-6 | Benzene, fluoro- | Monofluorobenzene | Phenyl fluoride | Fluorobenzenes | 4-fluorobenzene | Fluorbenzol | fluoro-benzene | CHEBI:5115 | G3TSZ68K12 | DTXSID4025329 | NSC-68416 | EINECS 207-321-7 | NSC 68416 | UN2387 | C6H5F | UNII-G3TSZ68K12 | Fluobenzene | fluoranyl

Specifications & Purity

2000ug/ml in Purge and Trap Methanol

Storage

Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)F
• IUPAC Name: fluorobenzene
• InChIKey: PYLWMHQQBFSUBP-UHFFFAOYSA-N
• INCHI: 1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H
• Isomeric SMILES: C1=CC=C(C=C1)F
• WGK Germany: 1
• UN Number: 2387
• Packing Group: II
• Molecular Weight: 96.1
• Beilstein: 1236623
• Reaxy-Rn: 1236623
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1236623&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: Fluorobenzenes
• Alternative Parents: Aryl fluorides Organofluorides Hydrofluorocarbons Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl halide - Aryl fluoride - Hydrofluorocarbon - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• External Descriptors: a small molecule

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)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.4684
• Flash Point(°C): -12.78℃
• Boil Point(°C): 85.2°C
• Melt Point(°C): -41.2°C
• Molecular Weight: 96.100 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 96.0375 Da
• Monoisotopic Mass: 96.0375 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 46.100
• 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. Shiying Wu, Huaqing Zhang, Zhu Mao, Yaohui Liang, Jian-An Li, Pengtao Hu, Qingqing Zhang, Cong Liu, Suilian Luo, Yuhai Wang, Guang Shi, Bingjia Xu.  (2023)  Achieving Stable and Switchable Ultralong Room-Temperature Phosphorescence from Polymer-Based Luminescent Materials with Three-Dimensional Covalent Networks for Light-Manipulated Anticounterfeiting.  ACS Applied Materials & Interfaces,      [PMID:37555378] [10.1021/acsami.3c07900]

2. Han Xiangning, Lin Hong, Chen Xiangfeng, Wang Luefeng, Zhang Ziang, Wei Xiaojing, Sun Xun, Xie Hanyi, Pavase Tushar Ramesh, Cao Limin, Sui Jianxin.  (2023)  Amide-containing neoepitopes: the key factor in the preparation of hapten-specific antibodies and a strategy to overcome.  Frontiers in Immunology,      [PMID:37342337] [10.3389/fimmu.2023.1144020]

3. Wenting Xu, Qianqian Gu, Fanghua Zhu, Qiang Chen, Yiyang Liu, Jie Li, Meifang Liu, Yong Yi.  (2023)  Effect of polymer molecular structure on the quality of thin-walled hollow microspheres for inertial confinement fusion.  POLYMER ENGINEERING AND SCIENCE,  63  (2): (489-498).  [PMID:] [10.1002/pen.26223]

4. Yuqi Zhou, Hanqing Lv, Jin Lin, Tianyu Lv, Nan Wang, Heqing Tang, Lihua Zhu.  (2022)  Complete mechanochemical defluorination of perfluorooctanoic acid using Al2O3 and Al powders through matching electron-mediated reduction with decarboxylation.  CHEMOSPHERE,      [PMID:35934094] [10.1016/j.chemosphere.2022.135872]

5. Shengdao Wang, Shuwen Zhang, Yanchao Yang, Zhongxin Dong, Guibin Wang.  (2022)  Direct electrochemical grafting of crystalline PAEK macromolecule on carbon fiber to enhance the interfacial properties of PEEK/CF composites.  COMPOSITES SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.compscitech.2022.109262]

6. Rui Zhang, Feng Bao, Zhi-Huan Weng, Li-Shuai Zong, Jin-Yan Wang, Xi-Gao Jian.  (2021)  A bio-based N-heterocyclic poly(aryl ether ketone) with a high biomass content and superior properties prepared from two derivatives of guaiacol and 2,5-furandicarboxylic acid.  POLYMER DEGRADATION AND STABILITY,      [PMID:] [10.1016/j.polymdegradstab.2021.109792]

7. Kai Ma, Hanzhou Jiang, Guofei Chen, Wei Wang, Yonggang Zhang.  (2021)  Polyimides from 2,5-bis[4-(4-aminophenoxy)benzoyl]furan and their thermal crosslinking reaction.  HIGH PERFORMANCE POLYMERS,      [PMID:] [10.1177/09540083211052270]

8. Liu Meifang, Ai Xing, Liu Yiyang, Chen Qiang, Zhang Shuai, He Zhibing, Huang Yawen, Yin Qiang.  (2021)  Fabrication of solid CH-CD multilayer microspheres for inertial confinement fusion.  Matter and Radiation at Extremes,  6  (2):   [PMID:] [10.1063/5.0033103]

9. Tiantian Chen, Zhenyang Yu, Ting Xu, Rong Xiao, Wenhai Chu, Daqiang Yin.  (2020)  Formation and degradation mechanisms of CX3R-type oxidation by-products during cobalt catalyzed peroxymonosulfate oxidation: The roles of Co3+ and SO4·-.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:33109408] [10.1016/j.jhazmat.2020.124243]

10. Zhentao Li, Zhenkun Mao, Changjun Hu, Qiaoyan Li, Zilin Chen.  (2020)  Fluoro-functionalized stationary phases for electrochromatographic separation of organic fluorides.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:32709321] [10.1016/j.chroma.2020.461269]

11. Yuan Zu, Fengfeng Zhang, Dandan Chen, Lishuai Zong, Jinyan Wang, Xigao Jian.  (2020)  Wave-transparent composites based on phthalonitrile resins with commendable thermal properties and dielectric performance.  POLYMER,      [PMID:] [10.1016/j.polymer.2020.122490]

12. Meifang Liu, Yueqing Zheng, Qiang Chen, Yuguang Wang, Yiyang Liu, Jing Li, Jie Li, Yawen Huang, Qiang Yin.  (2020)  Controllable production of deuterated polymer beads for ICF.  JOURNAL OF NUCLEAR MATERIALS,      [PMID:] [10.1016/j.jnucmat.2020.152159]

13. Meifang Liu, Yueqing Zheng, Yiyang Liu, Zhanwen Zhang, Yuguang Wang, Qiang Chen, Jing Li, Jie Li, Yawen Huang, Qiang Yin.  (2019)  Effects of surfactant adsorption on the formation of compound droplets in microfluidic devices.  RSC Advances,  9  (71): (41943-41954).  [PMID:35541619] [10.1039/C9RA07141E]

14. Feng Bao, Yuanyuan Song, Qian Liu, Ce Song, Cheng Liu, Jinyan Wang, Xigao Jian, Jinqiu Xiao.  (2018)  Partial bio-based poly (aryl ether ketone) derived from 2,5-furandicarboxylic acid with enhanced processability.  POLYMER DEGRADATION AND STABILITY,      [PMID:] [10.1016/j.polymdegradstab.2018.12.008]

15. Hanqing Lv, Nan Wang, Lihua Zhu, Yuqi Zhou, Wenjing Li, Heqing Tang.  (2018)  Alumina-mediated mechanochemical method for simultaneously degrading perfluorooctanoic acid and synthesizing a polyfluoroalkene.  GREEN CHEMISTRY,  20  (11): (2526-2533).  [PMID:] [10.1039/C8GC00854J]

16. Hongmei Yang, Debin Wan, Fengrui Song, Zhiqiang Liu, Shuying Liu.  (2013)  Argon Direct Analysis in Real Time Mass Spectrometry in Conjunction with Makeup Solvents: A Method for Analysis of Labile Compounds.  ANALYTICAL CHEMISTRY,      [PMID:23252884] [10.1021/ac3026543]

17. Chengan Ma, Fei Yan, Shengtao Dai, Jintang Duan, Yuhui Ao, Gang Li, Gaosong Wang, Qingyu Zhou, Feng Bao, Liu Liu.  (2024)  Improving the interfacial properties of carbon fiber/low melting point PAEK composites by embellishing of bio-based PAEK sizing agent.  COMPOSITES SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.compscitech.2024.110741]

18. Ma Baochen, Zhang Haikuo, Li Ruhong, Zhang Shuoqing, Chen Long, Zhou Tao, Wang Jinze, Zhang Ruixin, Ding Shouhong, Xiao Xuezhang, Deng Tao, Chen Lixin, Fan Xiulin.  (2024)  Molecular-docking electrolytes enable high-voltage lithium battery chemistries.  Nature Chemistry,      [PMID:39009795] [10.1038/s41557-024-01585-y]

19. Timur Meng, Enhui Wang, Yuyue Peng, Zhiyi Li, Hongliang Lei, Saowaluk Chaleawlert-umpon, Hongmin Su, Youzhi Wang, Lina Li.  (2025)  Dichloromethane-knitting synthesis of fluorinated porous organic polymers for superior sulfur hexafluoride adsorption and separation.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2025.133024]

20. Yixin Ji, Zhongmin Su, Xiaochun Cui, Zhi Geng, Chi Wang.  (2025)  Enhanced-flux nanofiltration membrane based on innovative 3D-printed support layer embedded with TiO2 nanoparticles.  DESALINATION,      [PMID:] [10.1016/j.desal.2025.118914]

21. Yu Bai, Shengdao Wang, Guibin Wang, Yanxu Lu, Liubo Liang, Xiaohan Mei, Shiyu Wang, Chunqi Guo, Jianpeng Jiao, Xinyuan Shi, Shuling Zhang.  (2025)  Crosslinked carbon nanotube/crystalline PEEK composites for high strength and electromagnetic interference shielding under harsh environments.  CARBON,      [PMID:] [10.1016/j.carbon.2025.120448]

22. Bin Wang, Qingqing Zhou, Junjie Lu, Chuyang Li, Mengmeng Fan, Wenwei Ding, Bifu Sheng, Wenjuan Zhu, Qian Ni, Huixin Chen, Xiang Han.  (2025)  Fluorinate localized solvation PVDF-HFP-based polymer electrolyte producing LiF-rich interface for solid-state lithium metal batteries.  CHINESE CHEMICAL LETTERS,      [PMID:] [10.1016/j.cclet.2025.111557]

23. Pan Hongji, Wang Tiantian, Jiang Yanxin, Ouyang Jingjing, Chen Lu, Wang Zeyi, Song Chunlei, Chen Nanshan, Yan Qing, Li Xin, Wu Shumin, Wang Tianshuai, Li Yiju.  (2025)  Revisiting Fluorobenzene as Diluents in Ether-Based Electrolytes for Lithium Metal Batteries.  Nature Communications,  16  (1): (1-15).  [PMID:41198669] [10.1038/s41467-025-64784-2]

24. Sa Xue, Xiangyang Liu, Yongqi Liu, Maogang He.  (2026)  Dual-Interphase Modulation with a Locally Concentrated Ionic Liquid Electrolyte toward High-Performance Lithium Metal Batteries.  ACS Applied Materials & Interfaces,      [PMID:41571589] [10.1021/acsami.5c20150]