1-(4-Iodo-3-methylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde - ≥95% , CAS No.423750-08-7

CAS: 423750-08-7 Cat. No.: I1045250 Peso molecular: 339.170

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: CC1=CC(=C(N1C2=CC(=C(C=C2)I)C)C)C=O
• IUPAC Name: 1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
• InChIKey: RUSGOYZIEBVYFJ-UHFFFAOYSA-N
• INCHI: 1S/C14H14INO/c1-9-6-13(4-5-14(9)15)16-10(2)7-12(8-17)11(16)3/h4-8H,1-3H3
• Peso molecular: 339.170

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Toluenes Iodobenzenes Aryl-aldehydes Aryl iodides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Halobenzene - Iodobenzene - Toluene - Aryl-aldehyde - Monocyclic benzene moiety - Aryl halide - Aryl iodide - Benzenoid - Vinylogous amide - Heteroaromatic compound - Azacycle - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Aldehyde - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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: 339.170 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 339.012 Da
• Monoisotopic Mass: 339.012 Da
• Topological Polar Surface Area: 22.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 283.000
• 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