2-(3-Bromophenyl)pyrimidine - ≥95% , CAS No.885468-36-0

CAS: 885468-36-0 Cat. No.: B1366860 Summenformel: C₁₀H₇BrN₂ Molekulargewicht: 235.09 PubChem CID: 26967381

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=CC(=C1)Br)C2=NC=CC=N2
• IUPAC Name: 2-(3-bromophenyl)pyrimidine
• InChIKey: CETLQDSNTJEASI-UHFFFAOYSA-N
• INCHI: 1S/C10H7BrN2/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1-7H
• Isomere SMILES: C1=CC(=CC(=C1)Br)C2=NC=CC=N2
• PubChem CID: 26967381
• Molekulargewicht: 235.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Pyrimidines and pyrimidine derivatives Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bromobenzene - Pyrimidine - Aryl halide - Aryl bromide - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 235.080 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 233.979 Da
• Monoisotopic Mass: 233.979 Da
• Topological Polar Surface Area: 25.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 157.000
• 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