Ethyl 6-(2-bromophenyl)-6-oxohexanoate - ≥95% , CAS No.898751-26-3

CAS: 898751-26-3 Cat. No.: E957674 Fórmula: C₁₄H₁₇BrO₃ Peso molecular: 313.191 PubChem CID: 24727313

GRAU & PUREZA ≥95%

Storage

Room temperature

Especificações

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CCOC(=O)CCCCC(=O)C1=CC=CC=C1Br

IUPAC Name

ethyl 6-(2-bromophenyl)-6-oxohexanoate

InChIKey

CEZMIKCSMXHIIB-UHFFFAOYSA-N

INCHI

1S/C14H17BrO3/c1-2-18-14(17)10-6-5-9-13(16)11-7-3-4-8-12(11)15/h3-4,7-8H,2,5-6,9-10H2,1H3

SMILES isoméricas

CCOC(=O)CCCCC(=O)C1=CC=CC=C1Br

PubChem CID

24727313

Peso molecular

313.191

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Benzoyl derivatives Aryl alkyl ketones Fatty acid esters Bromobenzenes Aryl bromides Vinylogous halides Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Aryl alkyl ketone - Bromobenzene - Fatty acid ester - Halobenzene - Aryl halide - Aryl bromide - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Vinylogous halide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 313.190 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 312.036 Da
• Monoisotopic Mass: 312.036 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 278.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 898751-26-3, the molecular formula is C14H17BrO3, and the molecular weight is 313.191 g/mol. InChIKey CEZMIKCSMXHIIB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.