1,4-Butanesultone - ≥96% , CAS No.1633-83-6

CAS: 1633-83-6 Cat. No.: B670256 Peso molecular: 136.17 Beilstein Registry Number: 110588 Número EC: 216-647-9

GRADE & PURITY ≥96%

Synonyms

1,2-Oxathiane 2,2-Dioxide

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

1, 2-Oxathiane 2, 2-Dioxide

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: C1CCS(=O)(=O)OC1
• IUPAC Name: oxathiane 2,2-dioxide
• InChIKey: MHYFEEDKONKGEB-UHFFFAOYSA-N
• INCHI: 1S/C4H8O3S/c5-8(6)4-2-1-3-7-8/h1-4H2
• Isómeros SMILES: C1CCS(=O)(=O)OC1
• WGK Alemania: 3
• RTECS: RP4300000
• Peso molecular: 136.17
• Beilstein: 110588
• Reaxy-Rn: 110588
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=110588&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Oxathianes
      • Subclass Delta sultones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxathianes
• Subclass: Delta sultones
• Intermediate Tree Nodes: Not available
• Direct Parent: Delta sultones
• Alternative Parents: Sulfonic acid esters Organosulfonic acid esters Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Delta-sultone - Organosulfonic acid ester - Sulfonic acid ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as delta sultones. These are organic compounds containing a delta-sultone, an intramolecular cyclic ester of hydroxy sulfonic acid, with a SO ring bond, and four ring 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

• Solubilidad: Miscible with chloroform and methanol. Slightly miscible with water.
• Sensibilidad: Moisture sensitive
• Índice de refracción: 1.464
• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): 113 °C
• Punto de ebullición (°C): >165 °C/25 mmHg
• Punto de fusión (°C): 12-15°C
• Peso molecular: 136.170 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 136.019 Da
• Monoisotopic Mass: 136.019 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 153.000
• 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

Referencias

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