Ethyl methylsulfonylacetate - ≥97% , CAS No.4455-15-6

CAS: 4455-15-6 Cat. No.: E471115 Summenformel: C₅H₁₀O₄S Molekulargewicht: 166.20 Beilstein Registry Number: 1771630 EG-Nummer: 224-702-3

GRADE & PURITY ≥97%

Synonyms

SY002522 | ethyl(methylsulfonyl)acetate | N-Methyl-a-aminoisobutyric acid | Acetic acid, 2-(methylsulfonyl)-, ethyl ester | ETHYL 2-(METHANESULFONYL)ACETATE | UNII-US8UT6HL7W | A22154 | EINECS 224-702-3 | 3-Phenyl-2-propynal | ethyl (methylsulfonyl)acetat

Storage

Room temperature

Shipped In

Normal

Übersicht

Ethyl methylsulfonylacetate is an active methylene compound.Ethyl methylsulfonylacetate may be used in the synthesis of:3-methylamino-5-phenyl-2-thiophenecarboxylate3-(methylsulfonyl)-2H-chromen-2-one7-hydroxy-3-(methylsulfonyl)-2H-chromen-2-one7-bromo-3-(methylsulfonyl)-2H-chromen-2-one

Specifications

Synonyme

SY002522 | ethyl(methylsulfonyl)acetate | N-Methyl-a-aminoisobutyric acid | Acetic acid, 2-(methylsulfonyl)-, ethyl ester | ETHYL 2-(METHANESULFONYL)ACETATE | UNII-US8UT6HL7W | A22154 | EINECS 224-702-3 | 3-Phenyl-2-propynal | ethyl (methylsulfonyl)acetat

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: CCOC(=O)CS(=O)(=O)C
• IUPAC Name: ethyl 2-methylsulfonylacetate
• InChIKey: OCCWQCYBCZADCE-UHFFFAOYSA-N
• INCHI: 1S/C5H10O4S/c1-3-9-5(6)4-10(2,7)8/h3-4H2,1-2H3
• Isomere SMILES: CCOC(=O)CS(=O)(=O)C
• WGK Deutschland: 3
• Molekulargewicht: 166.20
• Beilstein: 1771630
• Reaxy-Rn: 1771631
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1771631&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Klasse Sulfonyls
      • Subclass Sulfones

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Klasse: Sulfonyls
• Subclass: Sulfones
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfones
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sulfone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as sulfones. These are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms.
• 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

• Flammpunkt (°F): 228.2 °F
• Flammpunkt (°C): 109 °C
• Molekulargewicht: 166.200 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 166.03 Da
• Monoisotopic Mass: 166.03 Da
• Topological Polar Surface Area: 68.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 198.000
• 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