4-Iodo-1-isobutyl-1H-pyrazole - ≥97% , CAS No.918487-09-9

CAS: 918487-09-9 Cat. No.: I730434 Molecular Weight: 250.08 EC Number: 108-591-8 PubChem CID: 22042626

GRADE & PURITY ≥97%

Synonyms

4-Iodo-1-isobutyl-1H-pyrazole | 4-iodo-1-(2-methylpropyl)pyrazole | 1H-Pyrazole, 4-iodo-1-(2-methylpropyl)- | 4-iodo-1-(2-methylpropyl)-1H-pyrazole

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

4-Iodo-1-isobutyl-1H-pyrazole | 4-iodo-1-(2-methylpropyl)pyrazole | 1H-Pyrazole, 4-iodo-1-(2-methylpropyl)- | 4-iodo-1-(2-methylpropyl)-1H-pyrazole

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)CN1C=C(C=N1)I
• IUPAC Name: 4-iodo-1-(2-methylpropyl)pyrazole
• InChIKey: PTARWFPVOYNYPY-UHFFFAOYSA-N
• INCHI: 1S/C7H11IN2/c1-6(2)4-10-5-7(8)3-9-10/h3,5-6H,4H2,1-2H3
• Isomeric SMILES: CC(C)CN1C=C(C=N1)I
• PubChem CID: 22042626
• Molecular Weight: 250.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Aryl halides
      • Subclass Aryl iodides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Aryl halides
• Subclass: Aryl iodides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl iodides
• Alternative Parents: Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl iodide - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organoiodide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl iodides. These are organic compounds containing the acyl iodide functional 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

• Sensitivity: light and moisture sensitive
• Molecular Weight: 250.080 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 249.997 Da
• Monoisotopic Mass: 249.997 Da
• Topological Polar Surface Area: 17.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 106.000
• 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