N-(4-Chloro-3-nitrophenyl)-N'-(4-chlorophenyl)urea - ≥98% , CAS No.304453-52-9

CAS: 304453-52-9 Cat. No.: N990779 Peso molecular: 326.14 PubChem CID: 721951

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)[N+](=O)[O-])Cl
• IUPAC Name: 1-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)urea
• InChIKey: BVHYZWAMYFVJFH-UHFFFAOYSA-N
• INCHI: 1S/C13H9Cl2N3O3/c14-8-1-3-9(4-2-8)16-13(19)17-10-5-6-11(15)12(7-10)18(20)21/h1-7H,(H2,16,17,19)
• Isómeros SMILES: C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)[N+](=O)[O-])Cl
• PubChem CID: 721951
• Peso molecular: 326.14

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: Nitrobenzenes Nitroaromatic compounds Chlorobenzenes Aryl chlorides Ureas Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylurea - Nitrobenzene - Nitroaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organic nitro compound - C-nitro compound - Carbonic acid derivative - Urea - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carbonyl group - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Aromatic homomonocyclic 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: 326.130 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 325.002 Da
• Monoisotopic Mass: 325.002 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 383.000
• 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