3-(2-Chloropropanoyl)-1-(2-fluorophenyl)urea - ≥95% , CAS No.1094363-64-0

CAS: 1094363-64-0 Cat. No.: C957980 Peso molecular: 244.650 Número EC: 101-628-9

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C(=O)NC(=O)NC1=CC=CC=C1F)Cl
• IUPAC Name: 2-chloro-N-[(2-fluorophenyl)carbamoyl]propanamide
• InChIKey: XMHPNSLHYGRMOM-UHFFFAOYSA-N
• INCHI: 1S/C10H10ClFN2O2/c1-6(11)9(15)14-10(16)13-8-5-3-2-4-7(8)12/h2-6H,1H3,(H2,13,14,15,16)
• Peso molecular: 244.650

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-acyl-phenylureas
• Alternative Parents: Fluorobenzenes Dicarboximides Organic carbonic acids and derivatives Vinyl fluorides Fluoroalkenes Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-phenylurea - Halobenzene - Fluorobenzene - Dicarboximide - Carbonic acid derivative - Fluoroalkene - Haloalkene - Vinyl halide - Vinyl fluoride - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acyl-phenylureas. These are urea derivatives where one nitrogen atom of the urea group is linked to a phenyl group and the other is acylated.
• 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: 244.650 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 244.041 Da
• Monoisotopic Mass: 244.041 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 276.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1