Tiofeno-2-glioxilato de etilo - ≥97% , CAS No.4075-58-5

CAS: 4075-58-5 Cat. No.: E331015 Peso molecular: 184.22 Número EC: 223-793-7

GRADE & PURITY ≥97%

Synonyms

Ethyl .alpha.-oxothiophen-2-acetate | NCGC00015410-04 | EINECS 223-793-7 | 8-(2-Hydroxy-3-(isopropylamino)propoxy)chroman-3-yl nitrate | THIOPHENE-2-GLYOXYLIC ACID ETHYL ESTER | Ethyl oxo(2-thienyl)acetate # | Ethyl alpha-oxothiophen-2-acetate | thiopheny

Storage

Conservar a 2-8°C

Shipped In

Hielo húmedo

Descripción general

Aplicación

El tiofeno-2-glioxilato de etilo se utiliza para el descubrimiento de fármacos mediante el diseño basado en la informática química y se utiliza como catalizador, síntesis de materia prima.

Specifications

Sinónimos

Ethyl .alpha.-oxothiophen-2-acetate | NCGC00015410-04 | EINECS 223-793-7 | 8-(2-Hydroxy-3-(isopropylamino)propoxy)chroman-3-yl nitrate | THIOPHENE-2-GLYOXYLIC ACID ETHYL ESTER | Ethyl oxo(2-thienyl)acetate # | Ethyl alpha-oxothiophen-2-acetate | thiopheny

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C

Enviado en

Hielo húmedo

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488185450
• Sonrisas canónicas: CCOC(=O)C(=O)C1=CC=CS1
• IUPAC Name: ethyl 2-oxo-2-thiophen-2-ylacetate
• InChIKey: GHOVLEQTRNXASK-UHFFFAOYSA-N
• INCHI: 1S/C8H8O3S/c1-2-11-8(10)7(9)6-4-3-5-12-6/h3-5H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C(=O)C1=CC=CS1
• Peso molecular: 184.22
• Reaxy-Rn: 5651
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5651&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Aryl ketones
• Alternative Parents: Alpha-keto acids and derivatives Thiophenes Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl ketone - Keto acid - Alpha-keto acid - Heteroaromatic compound - Thiophene - Carboxylic acid ester - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl 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

• Solubilidad: Difficult to mix
• Índice de refracción: 1.5505
• Punto de inflamación (°F): 230°F
• Punto de inflamación (°C): >110°
• Punto de ebullición (°C): 102-110° C
• Peso molecular: 184.210 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 184.019 Da
• Monoisotopic Mass: 184.019 Da
• Topological Polar Surface Area: 71.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 191.000
• 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