Epoxiconazole - analytical standard , CAS No.133855-98-8

CAS: 133855-98-8 Cat. No.: E695490 Fórmula: C₁₇H₁₃ClFN₃O Peso molecular: 329.76 Número EC: 406-850-2

CALIDAD & PUREZA Analytical standard

Synonyms

Epoxiconazol | 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole | rel-1-(((2S,3R)-3-(2-Chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole | EC-406-850-2 | EC 406 850 2 | BAS-480F | BAS480F | BAS 480F

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Epoxiconazole (Standard) is the analytical standard of Epoxiconazole. This product is intended for research and analytical applications. Epoxiconazole, a fungicide, is a demethylation inhibitor of the Ergosterol biosynthesis pathway. Epoxiconazole exhibits strong inhibitory effects on both carbendazim-resistant and phenamacril-resistant isolates, and can be used for controlling many crop diseases.

Especificaciones

Sinónimos

Epoxiconazol | 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole | rel-1-(((2S,3R)-3-(2-Chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole | EC-406-850-2 | EC 406 850 2 | BAS-480F | BAS480F | BAS 480F

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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Grado

Patrón analítico

Tipo de acción

INHIBITOR

Nombres e identificadores

Sonrisas canónicas

C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl

IUPAC Name

1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

InChIKey

ZMYFCFLJBGAQRS-IAGOWNOFSA-N

INCHI

1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1

Isómeros SMILES

C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl

CAS alternativo

106325-08-0

Peso molecular

329.76

Reaxy-Rn

8150613

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8150613&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Triazoles Heteroaromatic compounds Oxacyclic compounds Epoxides Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Stilbene - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - 1,2,4-triazole - Oxacycle - Azacycle - Dialkyl ether - Oxirane - Ether - Organoheterocyclic compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• External Descriptors: 1-\{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl\}-1H-1,2,4-triazole

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

Propiedades químicas y físicas

• Peso molecular: 329.800 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 329.073 Da
• Monoisotopic Mass: 329.073 Da
• Topological Polar Surface Area: 43.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 421.000
• 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