2,3,4,5,6-Pentafluorobenzyl bromide - for GC derivatization, ≥99% , CAS No.1765-40-8

CAS: 1765-40-8 Cat. No.: P106718 Molecular Weight: 260.99 Beilstein Registry Number: 647808 EC Number: 217-182-4

GRADE & PURITY for GC derivatization, ≥99%

Synonyms

1765-40-8|2,3,4,5,6-Pentafluorobenzyl bromide|Pentafluorobenzyl bromide|1-(Bromomethyl)-2,3,4,5,6-pentafluorobenzene|alpha-Bromo-2,3,4,5,6-pentafluorotoluene|(Bromomethyl)pentafluorobenzene|1-Bromomethylpentafluorobenzene|BENZENE, (BROMOMETHYL)PENTAFLUORO

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1765-40-8 | 2, 3, 4, 5, 6-Pentafluorobenzyl bromide | Pentafluorobenzyl bromide | 1-(Bromomethyl)-2, 3, 4, 5, 6-pentafluorobenzene | alpha-Bromo-2, 3, 4, 5, 6-pentafluorotoluene | (Bromomethyl)pentafluorobenzene | 1-Bromomethylpentafluorobenzene | BENZENE, (BROMOMETHYL)PENTAFLUORO

Specifications & Purity

for GC derivatization, ≥99%

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.

Grade

for GC derivatization

Purity

≥99%

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.
• 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]

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5. Hongxu Zhou, Qing Jiang, Xin He, Xian Fu, Jun-Yan Liu.  (2024)  A complementary method with PFBBr-derivatization based on GC-EI-MS platform for the simultaneous quantitation of short-, medium- and long -chain fatty acids in murine plasma and feces samples.  Analytical Methods,      [PMID:38562090] [10.1039/D3AY02271D]