3-[(2,6-dichlorobenzyl)oxy]-2-methyl-4(1H)-pyridinone , CAS No.303144-61-8

CAS: 303144-61-8 Cat. No.: D934315 Peso molecular: 284.14 PubChem CID: 1490088

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=O)C=CN1)OCC2=C(C=CC=C2Cl)Cl
• IUPAC Name: 3-[(2,6-dichlorophenyl)methoxy]-2-methyl-1H-pyridin-4-one
• InChIKey: MKAXBQOCMBGUII-UHFFFAOYSA-N
• INCHI: 1S/C13H11Cl2NO2/c1-8-13(12(17)5-6-16-8)18-7-9-10(14)3-2-4-11(9)15/h2-6H,7H2,1H3,(H,16,17)
• Isómeros SMILES: CC1=C(C(=O)C=CN1)OCC2=C(C=CC=C2Cl)Cl
• PubChem CID: 1490088
• Peso molecular: 284.14

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: Methylpyridines Dihydropyridines Alkyl aryl ethers Aryl chlorides Vinylogous amides Heteroaromatic compounds Cyclic ketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Alkyl aryl ether - Methylpyridine - Dihydropyridine - Aryl chloride - Aryl halide - Hydropyridine - Pyridine - Heteroaromatic compound - Vinylogous amide - Cyclic ketone - Ether - Azacycle - Organoheterocyclic compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen 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: 284.130 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 283.017 Da
• Monoisotopic Mass: 283.017 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 382.000
• 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