Ethyl 2-bromo-3-(4-chlorophenyl)-3-oxopropanoate - ≥95% , CAS No.152559-46-1

CAS: 152559-46-1 Cat. No.: E961669 Molecular Weight: 305.550

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(C(=O)C1=CC=C(C=C1)Cl)Br
• IUPAC Name: ethyl 2-bromo-3-(4-chlorophenyl)-3-oxopropanoate
• InChIKey: VUXGSOOHZPQFNN-UHFFFAOYSA-N
• INCHI: 1S/C11H10BrClO3/c1-2-16-11(15)9(12)10(14)7-3-5-8(13)6-4-7/h3-6,9H,2H2,1H3
• Molecular Weight: 305.550

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Aryl alkyl ketones Benzoyl derivatives Fatty acid esters Chlorobenzenes Beta-keto acids and derivatives 1,3-dicarbonyl compounds Aryl chlorides Alpha-halocarboxylic acid derivatives Alpha-haloketones Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organobromides Alkyl bromides Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Beta-keto acid - Chlorobenzene - Fatty acid ester - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Keto acid - 1,3-dicarbonyl compound - Alpha-halocarboxylic acid or derivatives - Alpha-haloketone - Alpha-halocarboxylic acid derivative - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Alkyl bromide - Organohalogen compound - Organobromide - Organochloride - Alkyl halide - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 305.550 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 303.95 Da
• Monoisotopic Mass: 303.95 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 262.000
• 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