4-Bromacetoacetat-Ethyl - ≥95% , CAS No.13176-46-0

CAS: 13176-46-0 Cat. No.: E181155 Summenformel: C₆H₉BrO₃ Molekulargewicht: 209 EG-Nummer: 806-757-0

GRADE & PURITY ≥95%

Synonyms

4-bromoacetoacetic acid ethyl ester | 4-bromo-acetoacetic acid ethyl ester | ethyl-4-bromoacetoacetate | Ethyl 4-bromo-3-oxobutanoate # | Ethyl4-Bromo-3-oxobutanoate | ethyl alpha-bromoacetylacetate | ethyl 4-bromo-3-oxobutyrate | 4-Bromo-3-oxo-butyric ac

Storage

Lagerung bei 2-8°C

Shipped In

Nasses Eis

Specifications

Synonyme

4-bromoacetoacetic acid ethyl ester | 4-bromo-acetoacetic acid ethyl ester | ethyl-4-bromoacetoacetate | Ethyl 4-bromo-3-oxobutanoate # | Ethyl4-Bromo-3-oxobutanoate | ethyl alpha-bromoacetylacetate | ethyl 4-bromo-3-oxobutyrate | 4-Bromo-3-oxo-butyric ac

Spezifikationen & Reinheit

≥95%

Storage

Lagerung bei 2-8°C

Verschickt in

Nasses Eis

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: CCOC(=O)CC(=O)CBr
• IUPAC Name: ethyl 4-bromo-3-oxobutanoate
• InChIKey: MGDWUTQKXCZNAJ-UHFFFAOYSA-N
• INCHI: 1S/C6H9BrO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3
• Isomere SMILES: CCOC(=O)CC(=O)CBr
• Molekulargewicht: 209
• Reaxy-Rn: 1761276
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1761276&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Keto acids and derivatives
      • Subclass Beta-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Keto acids and derivatives
• Subclass: Beta-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta-keto acids and derivatives
• Alternative Parents: Fatty acid esters 1,3-dicarbonyl compounds Alpha-haloketones Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-keto acid - Fatty acid ester - Fatty acyl - 1,3-dicarbonyl compound - Alpha-haloketone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl bromide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Organohalogen compound - Organobromide - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
• 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

• Siedepunkt (°C): 231.6 ℃
• Molekulargewicht: 209.040 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 207.974 Da
• Monoisotopic Mass: 207.974 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 133.000
• 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

Häufig gestellte Fragen

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 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 13176-46-0, the molecular formula is C6H9BrO3, and the molecular weight is 209 g/mol. InChIKey MGDWUTQKXCZNAJ-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.