Ethyl (2-iodobenzoyl)acetate - ≥97% , CAS No.90034-85-8

CAS: 90034-85-8 Cat. No.: E340712 Fórmula: C₁₁H₁₁IO₃ Peso molecular: 318.11

GRADE & PURITY ≥97%

Synonyms

DTXSID00399860 | ethyl 3-(2-iodophenyl)-3-oxopropanoate | Ethyl 3-(2-Iodophenyl)-3-oxopropionate | SCHEMBL10748040 | Benzenepropanoic acid,2-iodo-b-oxo-, ethyl ester | AKOS015916012 | Ethyl (2-iodobenzoyl)acetate | MFCD00157146 | RMXYWHBYIQLPGY-UHFFFAOYSA

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID00399860 | ethyl 3-(2-iodophenyl)-3-oxopropanoate | Ethyl 3-(2-Iodophenyl)-3-oxopropionate | SCHEMBL10748040 | Benzenepropanoic acid,2-iodo-b-oxo-, ethyl ester | AKOS015916012 | Ethyl (2-iodobenzoyl)acetate | MFCD00157146 | RMXYWHBYIQLPGY-UHFFFAOYSA

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Protected from light,Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488194717
• Sonrisas canónicas: CCOC(=O)CC(=O)C1=CC=CC=C1I
• IUPAC Name: ethyl 3-(2-iodophenyl)-3-oxopropanoate
• InChIKey: RMXYWHBYIQLPGY-UHFFFAOYSA-N
• INCHI: 1S/C11H11IO3/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3
• Isómeros SMILES: CCOC(=O)CC(=O)C1=CC=CC=C1I
• Peso molecular: 318.11
• Reaxy-Rn: 4425388
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4425388&ln=

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 Iodobenzenes Fatty acid esters Beta-keto acids and derivatives Aryl iodides 1,3-dicarbonyl compounds Vinylogous halides Carboxylic acid esters Monocarboxylic acids and derivatives Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Beta-keto acid - Fatty acid ester - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Keto acid - 1,3-dicarbonyl compound - Vinylogous halide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organoiodide - 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

• Sensibilidad: light sensitive
• Índice de refracción: 1.5865
• Punto de ebullición (°C): 142-144 °C/0.4 mmHg
• Peso molecular: 318.110 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 317.975 Da
• Monoisotopic Mass: 317.975 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 240.000
• 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

Preguntas frecuentes

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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

The CAS Number is 90034-85-8, the molecular formula is C11H11IO3, and the molecular weight is 318.11 g/mol. InChIKey RMXYWHBYIQLPGY-UHFFFAOYSA-N.

How should this product be stored?

Store at room temperature, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

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.