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

CAS: 4455-15-6 Cat. No.: E471115 Fórmula: C₅H₁₀O₄S Peso molecular: 166.20 Beilstein Registry Number: 1771630 Número EC: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: CCOC(=O)CS(=O)(=O)C
• WGK Alemania: 3
• Peso molecular: 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
    • Clase Sulfonyls
      • Subclass Sulfones

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Punto de inflamación (°F): 228.2 °F
• Punto de inflamación (°C): 109 °C
• Peso molecular: 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