N-(4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}phenyl)urea - ≥90% , CAS No.339023-79-9

CAS: 339023-79-9 Cat. No.: N960703 Peso molecular: 331.680

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1NC(=O)N)OC2=C(C=C(C=N2)C(F)(F)F)Cl
• IUPAC Name: [4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]urea
• InChIKey: TURPWZFZBYFPPS-UHFFFAOYSA-N
• INCHI: 1S/C13H9ClF3N3O2/c14-10-5-7(13(15,16)17)6-19-11(10)22-9-3-1-8(2-4-9)20-12(18)21/h1-6H,(H3,18,20,21)
• Peso molecular: 331.680

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: N-phenylureas Phenoxy compounds Phenol ethers Aryl chlorides Pyridines and derivatives Heteroaromatic compounds Ureas Azacyclic compounds Organofluorides Organochlorides Organic oxides Organopnictogen compounds Hydrocarbon derivatives Alkyl fluorides Carbonyl compounds Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - N-phenylurea - Phenoxy compound - Phenol ether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Urea - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Alkyl fluoride - Organochloride - Organohalogen compound - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl 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

Propiedades químicas y físicas

• Peso molecular: 331.680 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 331.034 Da
• Monoisotopic Mass: 331.034 Da
• Topological Polar Surface Area: 77.200 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