Diethyl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate , CAS No.4759-57-3

CAS: 4759-57-3 Cat. No.: D1309988 Peso molecular: 427.3

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1C(C(C(CC1=O)(C)O)C(=O)OCC)C2=CC=C(C=C2)Br
• IUPAC Name: diethyl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
• InChIKey: NTNFVQUAJMSDFP-UHFFFAOYSA-N
• INCHI: 1S/C19H23BrO6/c1-4-25-17(22)15-13(21)10-19(3,24)16(18(23)26-5-2)14(15)11-6-8-12(20)9-7-11/h6-9,14-16,24H,4-5,10H2,1-3H3
• Peso molecular: 427.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Dicarboxylic acids and derivatives Aryl bromides 1,3-dicarbonyl compounds Tertiary alcohols Cyclic ketones Cyclic alcohols and derivatives Carboxylic acid esters Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl bromide - Aryl halide - 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Cyclic alcohol - Tertiary alcohol - Carboxylic acid ester - Cyclic ketone - Ketone - Carboxylic acid derivative - Organooxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 427.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 426.068 Da
• Monoisotopic Mass: 426.068 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 542.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1