GRADE & PURITY ≥97%

Synonyms

AS-31367 | 5-bromo-2-(2-methoxy-4-methylphenoxy)pyrimidine | 5-Bromo-2-(2-methoxy-4-methyl-phenoxy)-pyrimidine | AC-9219 | AKOS006283349 | DTXSID80650603 | SB58928 | 1017789-03-5 | A925670 | MFCD09991554

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-31367 | 5-bromo-2-(2-methoxy-4-methylphenoxy)pyrimidine | 5-Bromo-2-(2-methoxy-4-methyl-phenoxy)-pyrimidine | AC-9219 | AKOS006283349 | DTXSID80650603 | SB58928 | 1017789-03-5 | A925670 | MFCD09991554

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504770077
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770077
• Canonical Smiles: CC1=CC(=C(C=C1)OC2=NC=C(C=N2)Br)OC
• IUPAC Name: 5-bromo-2-(2-methoxy-4-methylphenoxy)pyrimidine
• InChIKey: ZINLJJVWQWFCCS-UHFFFAOYSA-N
• INCHI: 1S/C12H11BrN2O2/c1-8-3-4-10(11(5-8)16-2)17-12-14-6-9(13)7-15-12/h3-7H,1-2H3
• Isomeric SMILES: CC1=CC(=C(C=C1)OC2=NC=C(C=N2)Br)OC
• PubChem CID: 27281300
• Molecular Weight: 295.136

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 Methoxybenzenes Anisoles Toluenes Halopyrimidines Alkyl aryl ethers Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Anisole - Phenol ether - Methoxybenzene - Phenoxy compound - Halopyrimidine - Alkyl aryl ether - Toluene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Organohalogen compound - Organic nitrogen compound - Organobromide - Organonitrogen 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: 295.130 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 294 Da
• Monoisotopic Mass: 294 Da
• Topological Polar Surface Area: 44.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 235.000
• 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