2-(4-Iodophenoxy)pyrimidine - ≥95% , CAS No.330792-86-4

CAS: 330792-86-4 Cat. No.: I1354123 Molecular Weight: 298.08 PubChem CID: 1484617

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CN=C(N=C1)OC2=CC=C(C=C2)I
• IUPAC Name: 2-(4-iodophenoxy)pyrimidine
• InChIKey: ACTXYGJBAXDKAS-UHFFFAOYSA-N
• INCHI: 1S/C10H7IN2O/c11-8-2-4-9(5-3-8)14-10-12-6-1-7-13-10/h1-7H
• Isomeric SMILES: C1=CN=C(N=C1)OC2=CC=C(C=C2)I
• PubChem CID: 1484617
• Molecular Weight: 298.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Phenoxy compounds Phenol ethers Iodobenzenes Pyrimidines and pyrimidine derivatives Aryl iodides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Phenoxy compound - Phenol ether - Halobenzene - Iodobenzene - Benzenoid - Pyrimidine - Aryl halide - Monocyclic benzene moiety - Aryl iodide - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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: 298.080 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 297.96 Da
• Monoisotopic Mass: 297.96 Da
• Topological Polar Surface Area: 35.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 166.000
• 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