Ethyl thiophene-2-glyoxylate - ≥97% , CAS No.4075-58-5

CAS: 4075-58-5 Cat. No.: E331015 Molecular Weight: 184.22 EC Number: 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

Store at 2-8°C

Shipped In

Wet ice

Overview

Application

Ethyl thiophene-2-glyoxylate is used for drug discovery using chemic informatics-based design and it is used as a catalyst, synthesis of raw material.

Specifications

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

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488185450
• Canonical Smiles: 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
• Isomeric SMILES: CCOC(=O)C(=O)C1=CC=CS1
• Molecular Weight: 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
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Difficult to mix
• Refractive Index: 1.5505
• Flash Point(°F): 230°F
• Flash Point(°C): >110°
• Boil Point(°C): 102-110° C
• Molecular Weight: 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