2-Bromo-2'-bromo-4'-methoxyacetophenone - ≥98% , CAS No.1183778-97-3

CAS: 1183778-97-3 Cat. No.: B971516 Summenformel: C₉H₈Br₂O₂ Molekulargewicht: 307.970

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: COC1=CC(=C(C=C1)C(=O)CBr)Br
• IUPAC Name: 2-bromo-1-(2-bromo-4-methoxyphenyl)ethanone
• InChIKey: GOOOJKFZIYIHDF-UHFFFAOYSA-N
• INCHI: 1S/C9H8Br2O2/c1-13-6-2-3-7(8(11)4-6)9(12)5-10/h2-4H,5H2,1H3
• Molekulargewicht: 307.970

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Vinylogous halides Alpha-haloketones Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Aryl alkyl ketone - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous halide - Alpha-haloketone - Ether - Hydrocarbon derivative - Alkyl halide - Alkyl bromide - Organic oxide - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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: 307.970 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 307.887 Da
• Monoisotopic Mass: 305.889 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 184.000
• 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