N-(4-chlorophenyl)-N'-[6-chloro-4-(trifluoromethyl)-2-pyridyl]urea , CAS No.648408-76-8

CAS: 648408-76-8 Cat. No.: N984733 Peso molecular: 350.120

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1NC(=O)NC2=NC(=CC(=C2)C(F)(F)F)Cl)Cl
• IUPAC Name: 1-(4-chlorophenyl)-3-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]urea
• InChIKey: ASXHNCPHDDTHAN-UHFFFAOYSA-N
• INCHI: 1S/C13H8Cl2F3N3O/c14-8-1-3-9(4-2-8)19-12(22)21-11-6-7(13(16,17)18)5-10(15)20-11/h1-6H,(H2,19,20,21,22)
• Peso molecular: 350.120

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Chlorobenzenes 2-halopyridines Imidolactams Aryl chlorides Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylurea - Chlorobenzene - 2-halopyridine - Halobenzene - Aryl chloride - Aryl halide - Pyridine - Imidolactam - Heteroaromatic compound - Carbonic acid derivative - Urea - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea 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: 350.120 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 349 Da
• Monoisotopic Mass: 349 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 389.000
• 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