2-(4-Bromophenoxy)pyrimidine - ≥98% , CAS No.1016838-18-8

CAS: 1016838-18-8 Cat. No.: B1034284 分子式: C₁₀H₇BrN₂O 分子量: 251.079 EC番号: 820-384-0 PubChem CID: 24704186

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

仕様と純度

≥98%

保管条件

Room temperature

純度

≥98%

名前と識別子

• カノニカル・スマイル: C1=CN=C(N=C1)OC2=CC=C(C=C2)Br
• IUPAC Name: 2-(4-bromophenoxy)pyrimidine
• InChIKey: HHJBRCBIEQHCOI-UHFFFAOYSA-N
• INCHI: 1S/C10H7BrN2O/c11-8-2-4-9(5-3-8)14-10-12-6-1-7-13-10/h1-7H
• 異性体SMILES: C1=CN=C(N=C1)OC2=CC=C(C=C2)Br
• PubChem CID: 24704186
• 分子量: 251.079

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Phenoxy compounds Phenol ethers Bromobenzenes Pyrimidines and pyrimidine derivatives Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Phenoxy compound - Phenol ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 251.080 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 249.974 Da
• Monoisotopic Mass: 249.974 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