pyrifenox e-isomer , CAS No.83227-22-9

CAS: 83227-22-9 Cat. No.: P1012046 Fórmula: C₁₄H₁₂Cl₂N₂O Peso molecular: 295.2 Número EC: 811-287-4 PubChem CID: 5362131

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

Sonrisas canónicas

CON=C(CC1=CN=CC=C1)C2=C(C=C(C=C2)Cl)Cl

IUPAC Name

(E)-1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine

InChIKey

CKPCAYZTYMHQEX-NBVRZTHBSA-N

INCHI

1S/C14H12Cl2N2O/c1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h2-6,8-9H,7H2,1H3/b18-14+

Isómeros SMILES

CO/N=C(\CC1=CN=CC=C1)/C2=C(C=C(C=C2)Cl)Cl

CAS alternativo

88283-41-4,83227-22-9

PubChem CID

5362131

Términos de entrada MeSH

2',4'-dichloro-2-(3-pyridyl)acetophenone(E,Z)-O-methyloxime;pyrifenox

Peso molecular

295.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 295.200 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 294.033 Da
• Monoisotopic Mass: 294.033 Da
• Topological Polar Surface Area: 34.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 312.000
• 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