5-Chloro-6-(3-chlorophenyl)pyridazin-3(2H)-one - ≥97% , CAS No.886497-43-4

CAS: 886497-43-4 Cat. No.: C1333438 Peso molecular: 241.08 Número EC: 814-068-1 PubChem CID: 2760961

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)Cl)C2=NNC(=O)C=C2Cl
• IUPAC Name: 4-chloro-3-(3-chlorophenyl)-1H-pyridazin-6-one
• InChIKey: UQAHTZKJQBMATM-UHFFFAOYSA-N
• INCHI: 1S/C10H6Cl2N2O/c11-7-3-1-2-6(4-7)10-8(12)5-9(15)13-14-10/h1-5H,(H,13,15)
• Isómeros SMILES: C1=CC(=CC(=C1)Cl)C2=NNC(=O)C=C2Cl
• PubChem CID: 2760961
• Peso molecular: 241.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Pyridazinones Chlorobenzenes Aryl chlorides Vinylogous halides Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyridazine - Chlorobenzene - Halobenzene - Pyridazinone - Monocyclic benzene moiety - Aryl chloride - Benzenoid - Aryl halide - Heteroaromatic compound - Vinylogous halide - Lactam - Azacycle - Organic oxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl 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: 241.070 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 239.986 Da
• Monoisotopic Mass: 239.986 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 338.000
• 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