Tert-butyl 3-(4-bromophenyl)-2-cyano-3-oxopropanoate - ≥97% , CAS No.3239-81-4

CAS: 3239-81-4 Cat. No.: T988974 Peso molecular: 324.170

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)C(C#N)C(=O)C1=CC=C(C=C1)Br
• IUPAC Name: tert-butyl 3-(4-bromophenyl)-2-cyano-3-oxopropanoate
• InChIKey: MURDLPDUSHMHJD-UHFFFAOYSA-N
• INCHI: 1S/C14H14BrNO3/c1-14(2,3)19-13(18)11(8-16)12(17)9-4-6-10(15)7-5-9/h4-7,11H,1-3H3
• Peso molecular: 324.170

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoyl derivatives Aryl alkyl ketones Fatty acid esters Bromobenzenes Beta-keto acids and derivatives Aryl bromides 1,3-dicarbonyl compounds Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Beta-keto acid - Bromobenzene - Fatty acid ester - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Keto acid - 1,3-dicarbonyl compound - Benzenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carbonitrile - Nitrile - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organonitrogen compound - Cyanide - Organic oxide - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 324.170 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 323.016 Da
• Monoisotopic Mass: 323.016 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 397.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1