4-Iodopyrazole - ≥98%(HPLC) , CAS No.3469-69-0

CAS: 3469-69-0 Cat. No.: I157632 Molecular Weight: 193.98 Beilstein Registry Number: 23(5)4,179 EC Number: 222-434-1

GRADE & PURITY ≥98%(HPLC)

Synonyms

I0692 | SB12748 | 4-iodo pyrazole | Z1203162050 | 4-iodo-1H-pyrazol | 21FS93Y6OE | 4-Iodopyrazole | 4-iodo-pyrazole | AC-4433 | J-515539 | A936800 | NCGC00324872-01 | 1H-Pyrazole, 4-iodo- | PD060015 | 4-Iodopyrazole, 99% | SK&F 101468-A | AKOS005168313 |

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

4-Iodopyrazole is a valuable intermediate for the synthesis of biologically active compounds. It undergoes iodination in the presence of iodine and ammonium hydroxide to yield 3,4-di-iodo- and 3,4,5-tri-iodo-pyrazole
4-Iodopyrazole was used in an indium-mediated synthesis of heterobiaryls

Specifications

Synonyms

I0692 | SB12748 | 4-iodo pyrazole | Z1203162050 | 4-iodo-1H-pyrazol | 21FS93Y6OE | 4-Iodopyrazole | 4-iodo-pyrazole | AC-4433 | J-515539 | A936800 | NCGC00324872-01 | 1H-Pyrazole, 4-iodo- | PD060015 | 4-Iodopyrazole, 99% | SK&F 101468-A | AKOS005168313 |

Specifications & Purity

≥98%(HPLC)

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488185363
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185363
• Canonical Smiles: C1=C(C=NN1)I
• IUPAC Name: 4-iodo-1H-pyrazole
• InChIKey: LLNQWPTUJJYTTE-UHFFFAOYSA-N
• INCHI: 1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
• Isomeric SMILES: C1=C(C=NN1)I
• WGK Germany: 3
• Molecular Weight: 193.98
• Beilstein: 23(5)4,179
• Reaxy-Rn: 106756
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=106756&ln=

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: pyrazoles - organoiodine compound

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

• Solubility: Soluble in water.
• Sensitivity: light sensitive
• Melt Point(°C): 109 °C
• Molecular Weight: 193.970 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 193.934 Da
• Monoisotopic Mass: 193.934 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 48.100
• 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