3-(2-Chloroacetyl)-1-(2-fluorophenyl)urea - ≥95% , CAS No.790681-56-0

CAS: 790681-56-0 Cat. No.: C1002149 Molecular Weight: 230.620

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)NC(=O)NC(=O)CCl)F
• IUPAC Name: 2-chloro-N-[(2-fluorophenyl)carbamoyl]acetamide
• InChIKey: PIHDYGGFNFGFRP-UHFFFAOYSA-N
• INCHI: 1S/C9H8ClFN2O2/c10-5-8(14)13-9(15)12-7-4-2-1-3-6(7)11/h1-4H,5H2,(H2,12,13,14,15)
• Molecular Weight: 230.620

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acyl-phenylureas
• Alternative Parents: N-acyl ureas Fluorobenzenes Aryl fluorides Dicarboximides Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-phenylurea - Fluorobenzene - Halobenzene - Ureide - N-acyl urea - Aryl fluoride - Aryl halide - Dicarboximide - Urea - Carbonic acid derivative - Carboxylic acid derivative - Organochloride - Organohalogen compound - Alkyl halide - Organooxygen compound - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 230.620 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 230.026 Da
• Monoisotopic Mass: 230.026 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 250.000
• 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