Methanesulfonylacetone - ≥98% , CAS No.5000-46-4

CAS: 5000-46-4 Cat. No.: M349447 Summenformel: CH₃C(O)CH₂SO₂CH₃ Molekulargewicht: 136.17 EG-Nummer: 225-665-6

QUALITÄT & REINHEIT ≥98%

Synonyms

SY062008 | SCHEMBL455088 | 1-(Isopropyl)-4-piperidone | 1-methylsulfonyl-2-propanone | Anisole, 3-methyl-4-nitro- | Urea, N-(4-chlorophenyl)-N'-methyl- | A827927 | 1-(methylsulfonyl)acetone | 1-methanesulfonyl-propan-2-one | 1-methanesulfonylpropan-2-one

Storage

Room temperature

Shipped In

Normal

Übersicht

Methanesulfonylacetone is a sulfonyl group-containing active methylene compound. It can react with Baylis–Hillman acetates in dimethylformamide/potassium carbonate system to form ortho-hydroxyacetophenone derivatives.

Application：

Methanesulfonylacetone may be used in the preparation of 6-bromo-3-methanesulfonyl-2-methyl-quinolin-4-ol.

Reactant for:

Stereoselective preparation of chiral cyclic ketones

Preparation of poly-substituted pyridines

Multicomponent cyclocondensation with aldehydes and aminoazoles

Gold-catalyzed Friedlander cyclocondensation reaction

Radical homoallylation reactions

Spezifikationen

Synonyme

SY062008 | SCHEMBL455088 | 1-(Isopropyl)-4-piperidone | 1-methylsulfonyl-2-propanone | Anisole, 3-methyl-4-nitro- | Urea, N-(4-chlorophenyl)-N'-methyl- | A827927 | 1-(methylsulfonyl)acetone | 1-methanesulfonyl-propan-2-one | 1-methanesulfonylpropan-2-one

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488185608

Kanonisches Lächeln

CC(=O)CS(=O)(=O)C

IUPAC Name

1-methylsulfonylpropan-2-one

InChIKey

NWEYGXQKFVGUFR-UHFFFAOYSA-N

INCHI

1S/C4H8O3S/c1-4(5)3-8(2,6)7/h3H2,1-2H3

Isomere SMILES

CC(=O)CS(=O)(=O)C

WGK Deutschland

3

Molekulargewicht

136.17

Reaxy-Rn

1754113

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1754113&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: Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sulfone - Ketone - 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

• Löslichkeit: Insoluble in water.
• Schmelzpunkt (°C): 48-52 °C
• Molekulargewicht: 136.170 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 136.019 Da
• Monoisotopic Mass: 136.019 Da
• Topological Polar Surface Area: 59.600 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 172.000
• 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