Picoxystrobin - analytical standard , CAS No.117428-22-5

CAS: 117428-22-5 Cat. No.: P124362 Peso molecular: 367.32 Número EC: 601-478-9

GRADE & PURITY Analytical standard

Synonyms

Benzeneacetic acid, alpha-(methoxymethylene)-2-[[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]-, methyl ester, (alphaE)- | METHYL (.ALPHA.E)-.ALPHA.-(METHOXYMETHYLENE)-2-(((6-(TRIFLUOROMETHYL)-2-PYRIDINYL)OXY)METHYL)BENZENEACETATE | AS-31050 | EINECS 247-1

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Benzeneacetic acid, alpha-(methoxymethylene)-2-[[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]-, methyl ester, (alphaE)- | METHYL (.ALPHA.E)-.ALPHA.-(METHOXYMETHYLENE)-2-(((6-(TRIFLUOROMETHYL)-2-PYRIDINYL)OXY)METHYL)BENZENEACETATE | AS-31050 | EINECS 247-1

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Analytical standard

Nombres e identificadores

• Sonrisas canónicas: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC
• IUPAC Name: methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)pyridin-2-yl]oxymethyl]phenyl]prop-2-enoate
• InChIKey: IBSNKSODLGJUMQ-SDNWHVSQSA-N
• INCHI: 1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+
• Isómeros SMILES: CO/C=C(\C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)/C(=O)OC
• WGK Alemania: 2
• Peso molecular: 367.32
• Reaxy-Rn: 14240968
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14240968&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenyl-beta-methoxyacrylates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenyl-beta-methoxyacrylates
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-beta-methoxyacrylates
• Alternative Parents: Styrenes Alkyl aryl ethers Pyridines and derivatives Vinylogous esters Enoate esters Heteroaromatic compounds Methyl esters Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organofluorides Organonitrogen compounds Carbonyl compounds Organopnictogen compounds Organic oxides Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-beta-methoxyacrylate - Styrene - Alkyl aryl ether - Pyridine - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous ester - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Alkyl fluoride - Alkyl halide - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyl-beta-methoxyacrylates. These are aromatic compounds containing a methyl-3-methoxyacrylate moiety that carries a benzyl group at the C-alpha carbon.
• External Descriptors: organofluorine compound - aromatic ether - pyridines - enoate ester - enol ether - methoxyacrylate strobilurin antifungal agent

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

Objetivos asociados (no humanos)

Colletotrichum graminicola (112 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 367.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 367.103 Da
• Monoisotopic Mass: 367.103 Da
• Topological Polar Surface Area: 57.700 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 495.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Referencias

1. Yexuan Hu, Tongqing Liu, Shuanglei Wang, Meijin Lv, Yongxin She, Bin Cao, Ziping Zhang, Xiaolin Cao.  (2023)  Preparation of magnetic molecularly imprinted polymers for the selective extraction of strobilurin fungicides in agricultural products.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2023.105564]

2. Wenhui Li, Ying Gu, Zikun Liu, Rimao Hua, Xiangwei Wu, Jiaying Xue.  (2022)  Development of a polyurethane-coated thin film solid phase microextraction device for multi-residue monitoring of pesticides in fruit and tea beverages.  JOURNAL OF SEPARATION SCIENCE,  46  (2): (2200661).  [PMID:36373185] [10.1002/jssc.202200661]

3. 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]

4. Nan Hai, Xue Liu, Yaqi Li, Fanyu Kong, Yizhi Zhang, Song Fang.  (2020)  Effects of Microplastics on the Adsorption and Bioavailability of Three Strobilurin Fungicides.  ACS Omega,      [PMID:33283116] [10.1021/acsomega.0c04787]

5. Ruiyu Liang, Yi Peng, Yuling Hu, Gongke Li.  (2019)  A hybrid triazine-imine core-shell magnetic covalent organic polymer for analysis of pesticides in fruit samples by ultra high performance liquid chromatography with tandem mass spectrometry.  JOURNAL OF SEPARATION SCIENCE,  42  (7): (1432-1439).  [PMID:30680889] [10.1002/jssc.201801299]

6. Haoyu Lei, Yuling Hu, Gongke Li.  (2018)  Magnetic poly(phenylene ethynylene) conjugated microporous polymer microspheres for bactericides enrichment and analysis by ultra-high performance liquid chromatography-tandem mass spectrometry.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:30384964] [10.1016/j.chroma.2018.10.043]

7. Min Wang, Yajie Yue, Xiaoning Wei, Jinyuan Zhang, Xinyuan Bi, Liyan Jia, Xu Jing.  (2024)  Chitosan-based emulsive liquid-liquid microextraction for the determination of strobilurin fungicides in water samples.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:39486720] [10.1016/j.ijbiomac.2024.137136]

8. Jin Liu, Wei Pan, Suzhen Li, Yuanjun Nie, Xinyuan Bi, Xu Jing, Li Li.  (2025)  Green solvent-based high-throughput dispersive liquid-liquid microextraction for detecting strobilurin fungicides in environmental water samples.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:40138787] [10.1016/j.chroma.2025.465888]

9. Yuxin Wang, Yulin Wang, Jizhen Fu, Suzhen Li, Yawen Zhang, Xiaojiao Zheng, Jin Liu, Li Li, Xu Jing.  (2025)  Semi-automatic emulsification liquid-liquid microextraction with deep eutectic solvent for the determination of strobilurin fungicides in food samples.  TALANTA,      [PMID:39923671] [10.1016/j.talanta.2025.127692]

10. Huiru Xu, Yuqing Zong, Kehan Yin, Rimao Hua, Xiangwei Wu, Jiaying Xue.  (2026)  Semi-automatic silicon rubber based multi-vial microextraction for determination and removal of pesticides from waters and tea.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:41689928] [10.1016/j.chroma.2026.466796]