1-Cyclopropyl-3-(2-Fluoro-4-Iodophenyl)Urea - ≥97% , CAS No.871700-18-4

CAS: 871700-18-4 Cat. No.: C734488 Molecular Weight: 320.11 PubChem CID: 59717054

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC1NC(=O)NC2=C(C=C(C=C2)I)F
• IUPAC Name: 1-cyclopropyl-3-(2-fluoro-4-iodophenyl)urea
• InChIKey: GAJDOJAFIZOJMS-UHFFFAOYSA-N
• INCHI: 1S/C10H10FIN2O/c11-8-5-6(12)1-4-9(8)14-10(15)13-7-2-3-7/h1,4-5,7H,2-3H2,(H2,13,14,15)
• Isomeric SMILES: C1CC1NC(=O)NC2=C(C=C(C=C2)I)F
• PubChem CID: 59717054
• Molecular Weight: 320.11

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-phenylureas
• Alternative Parents: Iodobenzenes Fluorobenzenes Aryl iodides Aryl fluorides Ureas Organopnictogen compounds Organonitrogen compounds Organoiodides Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylurea - Fluorobenzene - Halobenzene - Iodobenzene - Aryl fluoride - Aryl halide - Aryl iodide - Urea - Carbonic acid derivative - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organoiodide - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 320.100 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 319.982 Da
• Monoisotopic Mass: 319.982 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 248.000
• 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