2-(2-Iodophenyl)pyrrolidine - ≥95% , CAS No.383127-23-9

CAS: 383127-23-9 Cat. No.: I1011883 Molecular Weight: 273.110

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(NC1)C2=CC=CC=C2I
• IUPAC Name: 2-(2-iodophenyl)pyrrolidine
• InChIKey: SJORLPPHBJDNJQ-UHFFFAOYSA-N
• INCHI: 1S/C10H12IN/c11-9-5-2-1-4-8(9)10-6-3-7-12-10/h1-2,4-5,10,12H,3,6-7H2
• Molecular Weight: 273.110

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Iodobenzenes Aralkylamines Aryl iodides Pyrroles Dialkylamines Azacyclic compounds Organopnictogen compounds Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyrrolidine - Halobenzene - Aralkylamine - Iodobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Pyrrole - Secondary aliphatic amine - Azacycle - Secondary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organohalogen compound - Organoiodide - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 273.110 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 273.001 Da
• Monoisotopic Mass: 273.001 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 149.000
• 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