(Ethoxycarbonylmethyl)dimethylsulfonium bromide - ≥97% , CAS No.5187-82-6

CAS: 5187-82-6 Cat. No.: E170751 Summenformel: C₆H₁₃BrO₂S Molekulargewicht: 231.15 EG-Nummer: 225-968-3

GRADE & PURITY ≥97%

Synonyms

(Carbethoxymethyl)dimethylsulfonium bromide | (ethoxycarbonylmethyl)dimethyl sulfonium bromide | AI3-61471 | Carboethoxymethyl Dimethylsulphonium Bromide | Sulfonium, bromide, ethyl ester | JXFPTJYKYKVENJ-UHFFFAOYSA-M | Sulfonium, (carbethoxymethyl)dimeth

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

(Carbethoxymethyl)dimethylsulfonium bromide | (ethoxycarbonylmethyl)dimethyl sulfonium bromide | AI3-61471 | Carboethoxymethyl Dimethylsulphonium Bromide | Sulfonium, bromide, ethyl ester | JXFPTJYKYKVENJ-UHFFFAOYSA-M | Sulfonium, (carbethoxymethyl)dimeth

Spezifikationen & Reinheit

≥97%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

508806870

Kanonisches Lächeln

CCOC(=O)C[S+](C)C.[Br-]

IUPAC Name

(2-ethoxy-2-oxoethyl)-dimethylsulfanium;bromide

InChIKey

JXFPTJYKYKVENJ-UHFFFAOYSA-M

INCHI

1S/C6H13O2S.BrH/c1-4-8-6(7)5-9(2)3;/h4-5H2,1-3H3;1H/q+1;/p-1

Isomere SMILES

CCOC(=O)C[S+](C)C.[Br-]

WGK Deutschland

3

RTECS

WR7600000

Molekulargewicht

231.15

Reaxy-Rn

4161472

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4161472&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Organosulfur compounds Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic bromide salt - Organic salt - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Moisture sensitive
• Schmelzpunkt (°C): 90-94 °C
• Molekulargewicht: 229.140 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 227.982 Da
• Monoisotopic Mass: 227.982 Da
• Topological Polar Surface Area: 27.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 91.100
• 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: 2

XLogP3