Flucythrinate solution - 0.100mg/mL in methanol , CAS No.70124-77-5

CAS: 70124-77-5 Cat. No.: F293476 Peso molecular: 451.46 Número EC: 274-322-7

GRADE & PURITY 0.100mg/mL in methanol

Synonyms

(+)-alpha-cyano-m-phenoxybenzyl (+)-alpha-isopropyl-4-difluoromethoxyphenylacetate | Caswell No. 002AA | EPA Pesticide Chemical Code 118301 | Flucythrinate [ANSI:BSI:ISO] | Flucythrinate, PESTANAL(R), analytical standard | UNII-57D0GAO3RX | [(S)-cyano-(3-

Storage

Protected from light,Room temperature,Desiccated,Cool

Shipped In

Normal

Specifications

Sinónimos

(+)-alpha-cyano-m-phenoxybenzyl (+)-alpha-isopropyl-4-difluoromethoxyphenylacetate | Caswell No. 002AA | EPA Pesticide Chemical Code 118301 | Flucythrinate [ANSI:BSI:ISO] | Flucythrinate, PESTANAL(R), analytical standard | UNII-57D0GAO3RX | [(S)-cyano-(3-

Especificaciones y pureza

0.100mg/mL in methanol

Condiciones de almacenamiento de almacenamiento

Protected from light, Room temperature, Desiccated, Cool

Enviado en

Normal

Nombres e identificadores

• Pubchem Sid: 504753658
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753658
• Sonrisas canónicas: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
• IUPAC Name: [cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate
• InChIKey: GBIHOLCMZGAKNG-UHFFFAOYSA-N
• INCHI: 1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3
• Isómeros SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
• WGK Alemania: 3
• RTECS: CY1578620
• Número ONU: 2810
• Peso molecular: 451.46
• Reaxy-Rn: 2195795
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2195795&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrethroids
• Alternative Parents: Diphenylethers Diarylethers Benzyloxycarbonyls Phenylpropanes Phenoxy compounds Phenol ethers Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Pyrethroid skeleton - Diphenylether - Diaryl ether - Benzyloxycarbonyl - Phenylpropane - Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Alkyl fluoride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrethroids. These are organic compounds similar to the pyrethrins. Some pyrethroids containing a chrysanthemic acid esterified with a cyclopentenone (pyrethrins), or with a phenoxybenzyl 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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Light sensitive.
• Punto de ebullición (°C): 108°C
• Peso molecular: 451.500 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 451.16 Da
• Monoisotopic Mass: 451.16 Da
• Topological Polar Surface Area: 68.600 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 650.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Ying Zhang, Yunhai Chen, Dianwei Zhang, Huilin Liu, Baoguo Sun.  (2023)  Peptide nanodots-bridged metal-organic framework (PNMOF): Intelligently design a cascade amplification platform for smartphone-facilitated mobile fluorescence imaging detection of pyrethroids.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2023.143690]

2. Qidong Yu, Wende Ma, Wenmin Zhang, Hui Chen, Qingqing Ding, Yuheng Guo, Jiangfan Yang, Lan Zhang.  (2021)  In situ room-temperature rapidly fabricated imine-linked covalent organic framework coated fibers for efficient solid-phase microextraction of pyrethroids.  ANALYTICA CHIMICA ACTA,      [PMID:34556223] [10.1016/j.aca.2021.338886]

3. Yuheng Guo, Wenmin Zhang, Hui Chen, Qingqing Ding, Qingqing Li, Lan Zhang.  (2021)  In situ fabrication of nitrogen doped graphitic carbon networks coating for high-performance extraction of pyrethroid pesticides.  TALANTA,      [PMID:34215045] [10.1016/j.talanta.2021.122542]

4. Xiao-Chun Ma, Zong-Qin Ma, Meng-Xin Zhao, Ying-Hui Wang, Yuan Peng, Xin Guo, Fang-Huan Wang, Zhe Meng, Hao-Bo Zheng.  (2020)  Facile synthesis of magnetic molybdenum disulfide@graphene nanocomposite with amphiphilic properties and its application in solid-phase extraction for a wide polarity of insecticides in wolfberry samples.  Analytical Methods,  13  (5): (672-684).  [PMID:33475104] [10.1039/D0AY01939A]

5. Wenhua Ji, Rihan Sun, Yanling Geng, Wei Liu, Xiao Wang.  (2017)  Rapid, low temperature synthesis of molecularly imprinted covalent organic frameworks for the highly selective extraction of cyano pyrethroids from plant samples.  ANALYTICA CHIMICA ACTA,      [PMID:29291801] [10.1016/j.aca.2017.12.001]

6. Shuaihua Zhang, Qian Yang, Xiumin Yang, Wenchang Wang, Zhi Li, Lihong Zhang, Chun Wang, Zhi Wang.  (2017)  A zeolitic imidazolate framework based nanoporous carbon as a novel fiber coating for solid-phase microextraction of pyrethroid pesticides.  TALANTA,      [PMID:28213257] [10.1016/j.talanta.2017.01.042]