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

CAS: 5187-82-6 Cat. No.: E170751 Molecular Weight: 231.15 EC Number: 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

Synonyms

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

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

• Canonical Smiles: 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
• Isomeric SMILES: CCOC(=O)C[S+](C)C.[Br-]
• WGK Germany: 3
• RTECS: WR7600000
• Molecular Weight: 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
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Melt Point(°C): 90-94 °C
• Molecular Weight: 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

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