Difenoconazole-alcohol - ≥95% , CAS No.117018-19-6

CAS: 117018-19-6 Cat. No.: D962661 Peso molecular: 350.200 Número EC: 817-764-3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1OC2=CC(=C(C=C2)C(CN3C=NC=N3)O)Cl)Cl
• IUPAC Name: 1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanol
• InChIKey: NBYSKMWDHCZSIP-UHFFFAOYSA-N
• INCHI: 1S/C16H13Cl2N3O2/c17-11-1-3-12(4-2-11)23-13-5-6-14(15(18)7-13)16(22)8-21-10-19-9-20-21/h1-7,9-10,16,22H,8H2
• Peso molecular: 350.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Chlorobenzenes Aryl chlorides Triazoles Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenoxy compound - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - 1,2,4-triazole - Secondary alcohol - Azacycle - Organoheterocyclic compound - Ether - Organohalogen compound - Aromatic alcohol - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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

Propiedades químicas y físicas

• Peso molecular: 350.200 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 349.038 Da
• Monoisotopic Mass: 349.038 Da
• Topological Polar Surface Area: 60.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 369.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1