1,3-Dimethyl-5-iodopyrazole - ≥98% , CAS No.85779-98-2

CAS: 85779-98-2 Cat. No.: D1055942 Peso molecular: 222.029 PubChem CID: 13070796

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=NN(C(=C1)I)C
• IUPAC Name: 5-iodo-1,3-dimethylpyrazole
• InChIKey: AEXAZEZTTPOFKW-UHFFFAOYSA-N
• INCHI: 1S/C5H7IN2/c1-4-3-5(6)8(2)7-4/h3H,1-2H3
• Isómeros SMILES: CC1=NN(C(=C1)I)C
• PubChem CID: 13070796
• Peso molecular: 222.029

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azoles
• Alternative Parents: Heteroaromatic compounds Vinyl iodides Iodoalkenes Hydrazones Azacyclic compounds Organopnictogen compounds Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Azole - Azacycle - Iodoalkene - Haloalkene - Vinyl iodide - Vinyl halide - Hydrazone - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organoiodide - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as azoles. These are organic compounds comprising a five-member nitrogen heterocyclic ring containing at least one other non-carbon atom of either nitrogen, sulfur, or oxygen. The parent compounds are aromatic and have two double bonds; there are successively reduced analogs (azolines and azolidines) with fewer.
• 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: 222.030 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 221.965 Da
• Monoisotopic Mass: 221.965 Da
• Topological Polar Surface Area: 17.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 86.500
• 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