2,3,4,5,6-Pentafluorobenzyl bromide - ≥98% , CAS No.1765-40-8

CAS: 1765-40-8 Cat. No.: P299207 Molecular Weight: 260.99 Beilstein Registry Number: 647808 EC Number: 217-182-4

GRADE & PURITY ≥98%

Synonyms

InChI=1/C7H2BrF5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2 | NSC 96888 | XDEPVFFKOVDUNO-UHFFFAOYSA- | .alpha.-Bromo-2,3,4,5,6-pentafluorotoluene | F0001-0642 | NSC96888 | NSC-96888 | Toluene, alpha-bromo-2,3,4,5,6-pentafluoro- | A-bromo-2,3,4,5,6-pentafluorot

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

InChI=1/C7H2BrF5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2 | NSC 96888 | XDEPVFFKOVDUNO-UHFFFAOYSA- | .alpha.-Bromo-2, 3, 4, 5, 6-pentafluorotoluene | F0001-0642 | NSC96888 | NSC-96888 | Toluene, alpha-bromo-2, 3, 4, 5, 6-pentafluoro- | A-bromo-2, 3, 4, 5, 6-pentafluorot

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(C1=C(C(=C(C(=C1F)F)F)F)F)Br
• IUPAC Name: 1-(bromomethyl)-2,3,4,5,6-pentafluorobenzene
• InChIKey: XDEPVFFKOVDUNO-UHFFFAOYSA-N
• INCHI: 1S/C7H2BrF5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2
• Isomeric SMILES: C(C1=C(C(=C(C(=C1F)F)F)F)F)Br
• WGK Germany: 3
• UN Number: 3265
• Packing Group: II
• Molecular Weight: 260.99
• Beilstein: 647808
• Reaxy-Rn: 647808
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=647808&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl bromides
• Alternative Parents: Fluorobenzenes Aryl fluorides Organofluorides Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl bromide - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Hydrocarbon derivative - Organofluoride - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl bromides. These are organic compounds containing a benzene skeleton substituted with a bromomethyl group.
• 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

• Solubility: Hydrolyzes in water.Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Slightly)
• Sensitivity: Moisture sensitive
• Freezing Point(°C): 18 °C
• Refractive Index: 1.471
• Flash Point(°F): 181.4℉
• Flash Point(°C): 83℃
• Boil Point(°C): 174-175°C
• Melt Point(°C): 19-20°C
• Molecular Weight: 260.990 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 259.926 Da
• Monoisotopic Mass: 259.926 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 162.000
• 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

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2. Wu Gu, Huiwen Zhang, Zhichun Zhang, Mingkai Xu, Xiang Li, Zhiyang Han, Xuanhe Fu, Xu Li, Xiujuan Wang, Chenggang Zhang.  (2024)  Continuous Oral Administration of the Superantigen Staphylococcal Enterotoxin C2 Activates Intestinal Immunity and Modulates the Gut Microbiota in Mice.  Advanced Science,      [PMID:39248343] [10.1002/advs.202405039]

3. Zhang Wanjun, Tang Yutong, Fan Ruiqi, Zhang Fude, Li Yongchen, Zang Jianjun, Yang Wenjun, Wang Zongyi, Yuan Xiaoyan, Yang Yuan, Chen Yiqiang.  (2024)  Effects of the pesticide carbendazim on broiler chicken health and carbendazim residue levels in broiler tissues.  VETERINARY RESEARCH COMMUNICATIONS,      [PMID:39093528] [10.1007/s11259-024-10484-z]

4. Jingna Cui, Yimu Wei, Jiangong Jiang, Shouchun Xiao, Xueke Liu, Zhiqiang Zhou, Donghui Liu, Peng Wang.  (2023)  Bioaccumulation, metabolism and toxicological effects of chiral insecticide malathion and its metabolites in zebrafish (Danio rerio).  CHEMOSPHERE,      [PMID:36702415] [10.1016/j.chemosphere.2023.137898]

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