Triflumizole - analytical standard, ≥99% , CAS No.99387-89-0

CAS: 99387-89-0 Cat. No.: T109951 Molecular Weight: 345.75 PubChem CID: 91699

GRADE & PURITY Analytical standard, ≥99%

Synonyms

NCGC00163901-01 | 2-bromo-5-fluoropyridin | Triflumizole [ISO] | 1H-Imidazole, 1-(1-((4-chloro-2-(trifluoromethyl)phenyl)imino)-2-propoxyethyl)- | 1-bromo-3-fluoro-4-(trifluoromethyl)benzene | NCGC00163901-02 | UNII-7J6Y4H9MV5 | CHEBI:81784 | Pesticide6_T

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

NCGC00163901-01 | 2-bromo-5-fluoropyridin | Triflumizole [ISO] | 1H-Imidazole, 1-(1-((4-chloro-2-(trifluoromethyl)phenyl)imino)-2-propoxyethyl)- | 1-bromo-3-fluoro-4-(trifluoromethyl)benzene | NCGC00163901-02 | UNII-7J6Y4H9MV5 | CHEBI:81784 | Pesticide6_T

Specifications & Purity

analytical standard, ≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Analytical standard

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 528772440
• Canonical Smiles: CCCOCC(=NC1=C(C=C(C=C1)Cl)C(F)(F)F)N2C=CN=C2
• IUPAC Name: N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine
• InChIKey: HSMVPDGQOIQYSR-UHFFFAOYSA-N
• INCHI: 1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3
• Isomeric SMILES: CCCOCC(=NC1=C(C=C(C=C1)Cl)C(F)(F)F)N2C=CN=C2
• PubChem CID: 91699
• Molecular Weight: 345.75

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Chlorobenzenes N-substituted imidazoles Aryl chlorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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RORA Tchem Nuclear receptor ROR-alpha (562 Activities)

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Associated Targets(non-human)

ERG1 Squalene monooxygenase (20 Activities)

Discover Target: ERG1

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Oculimacula yallundae (312 Activities)

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Athelia rolfsii (768 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

Discover Target: Nr1i2

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Podosphaera fusca (19 Activities)

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Podosphaera macularis (2 Activities)

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Oculimacula acuformis (31 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 63.5℃
• Molecular Weight: 345.750 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 345.086 Da
• Monoisotopic Mass: 345.086 Da
• Topological Polar Surface Area: 39.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 406.000
• 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

1. Honglin Qin, Yuan Tao, Ruiting Niu, Bingyan Han, Lizhen Qiao.  (2022)  Flower-like mesoporous Fe3O4@SiO2@F/NiO composites for magnetic solid-phase extraction of imidazole fungicides in tap water, milk and green tea.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2022.108292]

2. Xiao-Ting Zhen, Ya-Ling Yu, Min-Zhen Shi, Si-Chen Zhu, Tian-Ci Yan, Zi-Xuan Yue, Yu-Xin Gu, Hui Zheng, Jun Cao.  (2021)  Activated carbon derived from hawthorn kernel waste for rapid adsorption of fungicides.  Surfaces and Interfaces,      [PMID:] [10.1016/j.surfin.2021.101700]

3. Jiejun Xi, Jian Shao, Yuan Wang, Xiaoqin Wang, Hui Yang, Xinwei Zhang, Dongmei Xiong.  (2019)  Acute toxicity of triflumizole to freshwater green algae Chlorella vulgaris.  PESTICIDE BIOCHEMISTRY AND PHYSIOLOGY,      [PMID:31378349] [10.1016/j.pestbp.2019.05.002]