Desmethylnorflurazon - ≥95% , CAS No.23576-24-1

CAS: 23576-24-1 Cat. No.: D1322451 PubChem CID: 589268

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

C1=CC(=CC(=C1)N2C(=O)C(=C(C=N2)N)Cl)C(F)(F)F

IUPAC Name

5-amino-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

InChIKey

JIEQNXJEEHWIDV-UHFFFAOYSA-N

INCHI

1S/C11H7ClF3N3O/c12-9-8(16)5-17-18(10(9)19)7-3-1-2-6(4-7)11(13,14)15/h1-5H,16H2

SMILES isoméricas

C1=CC(=CC(=C1)N2C(=O)C(=C(C=N2)N)Cl)C(F)(F)F

CAS alternativo

23576-24-1

PubChem CID

589268

Termos de entrada MeSH

4-chloro-5-amino-2-(alpha,alpha,alpha-trifluoro-meta-tolyl)-3(2H)-pyridazinone;desmethylnorflurazon;N-demethylnorflurazone;N-desmethylnorflurazon

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Pyridazinones Aminopyridazines Aryl chlorides Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Aminopyridazine - Pyridazinone - Aryl chloride - Aryl halide - Pyridazine - Vinylogous amide - Heteroaromatic compound - Lactam - Organoheterocyclic compound - Azacycle - Alkyl halide - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

Propriedades químicas e físicas

• Peso molecular: 289.640 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 289.023 Da
• Monoisotopic Mass: 289.023 Da
• Topological Polar Surface Area: 58.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 447.000
• 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