Transfluthrin - analytical standard , CAS No.118712-89-3

CAS: 118712-89-3 Cat. No.: T114831 Molecular Weight: 371.15 EC Number: 405-060-5

GRADE & PURITY Analytical standard

Synonyms

HY-W075176 | Benfluthrin | Q418421 | 2,3,5,6-tetrafluorobenzyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate | CAS-118712-89-3 | MFCD11045989 | Transfluthrin | AKOS015899270 | UNII-QWL3SKA6EG | 2,3,5,6-Tetrafluorobenzyl (1R,3S)-3-(2,

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

A fluorinated aromatic compound for proteomics research

Specifications

Synonyms

HY-W075176 | Benfluthrin | Q418421 | 2, 3, 5, 6-tetrafluorobenzyl (1R, 3S)-3-(2, 2-dichloroethenyl)-2, 2-dimethylcyclopropanecarboxylate | CAS-118712-89-3 | MFCD11045989 | Transfluthrin | AKOS015899270 | UNII-QWL3SKA6EG | 2, 3, 5, 6-Tetrafluorobenzyl (1R, 3S)-3-(2,

Specifications & Purity

analytical standard

Storage

Room temperature, Argon charged

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CC1(C(C1C(=O)OCC2=C(C(=CC(=C2F)F)F)F)C=C(Cl)Cl)C
• IUPAC Name: (2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
• InChIKey: DDVNRFNDOPPVQJ-HQJQHLMTSA-N
• INCHI: 1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1
• Isomeric SMILES: CC1([C@@H]([C@H]1C(=O)OCC2=C(C(=CC(=C2F)F)F)F)C=C(Cl)Cl)C
• WGK Germany: 2
• UN Number: 2811
• Molecular Weight: 371.15

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Fluorobenzenes Cyclopropanecarboxylic acids and derivatives Aryl fluorides Ketene acetals Carboxylic acid esters Vinyl chlorides Monocarboxylic acids and derivatives Chloroalkenes Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Cyclopropanecarboxylic acid or derivatives - Carboxylic acid ester - Ketene acetal or derivatives - Carboxylic acid derivative - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organohalogen compound - Organochloride - Organofluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• External Descriptors: Pyrethroid insecticides

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

• Sensitivity: Air sensitive
• Flash Point(°F): >95 ℉
• Flash Point(°C): >35°C
• Melt Point(°C): 32 °C
• Molecular Weight: 371.200 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 370.015 Da
• Monoisotopic Mass: 370.015 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 482.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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. Yumei Yan, Zhili Liu, Wenfeng Zhou, Haixiang Gao, Runhua Lu.  (2023)  Construction of multiple modes using gold nanoparticles as probes for the rapid detection of fenpyroximate.  Analytical Methods,  15  (13): (1713-1721).  [PMID:36938594] [10.1039/D3AY00139C]

2. Songqing Li, Wentao Han, Wanning Zhao, Youqing Luo.  (2021)  Flexible dispersive liquid–liquid microextraction for on-site sample pre-concentration.  INTERNATIONAL JOURNAL OF ENVIRONMENTAL ANALYTICAL CHEMISTRY,      [PMID:] [10.1080/03067319.2019.1665654]

3. Ziwei Ju, Jianing Xin, Zilin Meng, Jiaxuan Fan, Chenyu Qi, Runhua Lu, Haixiang Gao, Wenfeng Zhou.  (2024)  Advancing pyrethroid pesticides analysis: Semi-automation and green chemistry in dispersive liquid-liquid microextraction.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2024.107090]