Ethyl Phenylsulfinylacetate - ≥85%(GC) , CAS No.54882-04-1

CAS: 54882-04-1 Cat. No.: E156230 Peso molecular: 212.26

GRADE & PURITY ≥85%(GC)

Synonyms

AKOS009157537 | D92077 | SCHEMBL4908868 | DTXSID50448832 | AM87059 | Phenylsulfinylacetic Acid Ethyl Ester | P1135 | A870330 | ethyl 2-(phenylsulfinyl)acetate | MFCD00191677 | Ethyl 2-(benzenesulfinyl)acetate | Ethyl Phenylsulfinylacetate | PHENYLSULFINYL

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS009157537 | D92077 | SCHEMBL4908868 | DTXSID50448832 | AM87059 | Phenylsulfinylacetic Acid Ethyl Ester | P1135 | A870330 | ethyl 2-(phenylsulfinyl)acetate | MFCD00191677 | Ethyl 2-(benzenesulfinyl)acetate | Ethyl Phenylsulfinylacetate | PHENYLSULFINYL

Especificaciones y pureza

≥85%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥85%(GC)

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CS(=O)C1=CC=CC=C1
• IUPAC Name: ethyl 2-(benzenesulfinyl)acetate
• InChIKey: HVVJMTVECSPOGD-UHFFFAOYSA-N
• INCHI: 1S/C10H12O3S/c1-2-13-10(11)8-14(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• Isómeros SMILES: CCOC(=O)CS(=O)C1=CC=CC=C1
• Peso molecular: 212.26
• Reaxy-Rn: 2448199
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2448199&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenyl sulfoxides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenyl sulfoxides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl sulfoxides
• Alternative Parents: Sulfoxides Carboxylic acid esters Sulfinyl compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenyl sulfoxide - Sulfoxide - Carboxylic acid ester - Sulfinyl compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyl sulfoxides. These are organosulfur compounds containing a sulfoxide group substituted with a phenyl 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

Propiedades químicas y físicas

• Sensibilidad: Air Sensitive,Moisture Sensitive,Heat Sensitive
• Índice de refracción: 1.55
• Punto de inflamación (°C): 171 °C
• Punto de ebullición (°C): 154°C/3mmHg(lit.)
• Peso molecular: 212.270 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 212.051 Da
• Monoisotopic Mass: 212.051 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 209.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1