Boscalid - analytischer Standard, used for Boscalid may be used as a reference standard in the determination of boscalid in fruits and vegetable samples using ultra performance liquid chromatography coupled with tandem mass spectrometry (UPLC-MS/MS). vari

CAS: 188425-85-6 Cat. No.: B132304 Summenformel: C₁₈H₁₂Cl₂N₂O Molekulargewicht: 343.21 EG-Nummer: 606-143-0

GRADE & PURITY Analytical standard, Moligand™

Synonyms

2-Chloro-N-(4'-chloro | Anilide | Boscalid 10 microg/mL in Acetonitrile | 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide | InChI=1/C8H14O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-6H2,1-2H3 | EN300-28907 | 3-Pyridinecarboxamide, 2-chloro-N-(4'chloro |

Storage

Room temperature

Shipped In

Normal

Übersicht

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Specifications

Synonyme

2-Chloro-N-(4'-chloro | Anilide | Boscalid 10 microg/mL in Acetonitrile | 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide | InChI=1/C8H14O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-6H2,1-2H3 | EN300-28907 | 3-Pyridinecarboxamide, 2-chloro-N-(4'chloro |

Spezifikationen & Reinheit

analytischer Standard

Biochemische und physiologische Mechanismen

Boscalid is a succinate dehydrogenase (SDHI) inhibitor with antifungal activity. Boscalid binds to the ubiquinone-binding site of fungal mitochondrial complex II, blocks ATP production and aerobic respiration, exhibits good control efficacy against a vari

Anmeldung

Boscalid may be used as a reference standard in the determination of boscalid in fruits and vegetable samples using ultra performance liquid chromatography coupled with tandem mass spectrometry (UPLC-MS/MS).

Storage

Room temperature

Verschickt in

Normal

Note

Analytischer Standard, Moligand™

Namen und Kennungen

Pubchem Sid

508812971

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508812971

Kanonisches Lächeln

C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl

IUPAC Name

2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide

InChIKey

WYEMLYFITZORAB-UHFFFAOYSA-N

INCHI

1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)

Isomere SMILES

C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl

RTECS

US4587550

Molekulargewicht

343.21

Reaxy-Rn

10092464

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10092464&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Chlorinated biphenyls Nicotinamides Chlorobenzenes 2-halopyridines Aryl chlorides Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Chlorinated biphenyl - Biphenyl - Nicotinamide - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - Chlorobenzene - Halobenzene - 2-halopyridine - Pyridine - Aryl halide - Aryl chloride - Vinylogous halide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organopnictogen compound - Organohalogen compound - Organic oxygen compound - Organochloride - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• External Descriptors: Amide fungicides

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

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Oculimacula yallundae (312 Activities)

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Phytophthora capsici (336 Activities)

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Fusarium oxysporum (3998 Activities)

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Botrytis cinerea (4183 Activities)

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Alternaria alternata (757 Activities)

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Pyricularia oryzae (1832 Activities)

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Rhizoctonia solani (2251 Activities)

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Sclerotinia sclerotiorum (877 Activities)

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

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

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Pestalotiopsis microspora (57 Activities)

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Fusarium graminearum (1554 Activities)

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Oculimacula acuformis (31 Activities)

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Monilinia laxa (436 Activities)

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Zymoseptoria tritici (367 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 149 °C
• Molekulargewicht: 343.200 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 342.033 Da
• Monoisotopic Mass: 342.033 Da
• Topological Polar Surface Area: 42.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 398.000
• 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