1-(5-Bromopyrimidin-4-yl)ethanone - ≥97% , CAS No.1245643-85-9

CAS: 1245643-85-9 Cat. No.: E734846 Summenformel: C₆H₅BrN₂O Molekulargewicht: 201.023 PubChem CID: 70701092

QUALITÄT & REINHEIT ≥97%

Storage

Room temperature

Spezifikationen

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

CC(=O)C1=NC=NC=C1Br

IUPAC Name

1-(5-bromopyrimidin-4-yl)ethanone

InChIKey

WQUHHYJBSJJZQU-UHFFFAOYSA-N

INCHI

1S/C6H5BrN2O/c1-4(10)6-5(7)2-8-3-9-6/h2-3H,1H3

Isomere SMILES

CC(=O)C1=NC=NC=C1Br

PubChem CID

70701092

Molekulargewicht

201.023

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: Halopyrimidines Aryl bromides Vinylogous halides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl alkyl ketone - Halopyrimidine - Aryl bromide - Aryl halide - Pyrimidine - Heteroaromatic compound - Vinylogous halide - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
• 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: 201.020 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 199.959 Da
• Monoisotopic Mass: 199.959 Da
• Topological Polar Surface Area: 42.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 140.000
• 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