3-Sulfolene - ≥98%(GC) , CAS No.77-79-2

CAS: 77-79-2 Cat. No.: S161353 Summenformel: C₄H₆O₂S Molekulargewicht: 118.15 Beilstein Registry Number: 107004 EG-Nummer: 201-059-7 PubChem CID: 6498

GRADE & PURITY ≥98%(GC)

Synonyms

NSC 48532 | Z57161872 | NSC119477 | NSC-119477 | Q601018 | Thiophene,5-dihydro-, 1,1-dioxide | 2,5-dihydrothiophene s,s-dioxide | 2,5-Dihydrothiophene, 1,1-dioxide | Butadiene sulfone, 98% | NCGC00256473-01 | SCHEMBL93157 | Sulfolene | F74854 | Tox21_2015

Storage

Room temperature

Shipped In

Normal

Übersicht

Butadiene sulfone is a β, γ-unsaturated cyclic sulfone that can switch from solvent to 1,3-butadiene and sulfur dioxide in the presence of water. It is commonly used as a building block especially in the synthesis of functionalized dienes, through alkylation, deprotonation, and cheletropic SO2 removal. 

Specifications

Synonyme

NSC 48532 | Z57161872 | NSC119477 | NSC-119477 | Q601018 | Thiophene,5-dihydro-, 1,1-dioxide | 2,5-dihydrothiophene s,s-dioxide | 2,5-Dihydrothiophene, 1,1-dioxide | Butadiene sulfone, 98% | NCGC00256473-01 | SCHEMBL93157 | Sulfolene | F74854 | Tox21_2015

Spezifikationen & Reinheit

≥98%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(GC)

Namen und Kennungen

Pubchem Sid

488180078

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180078

Kanonisches Lächeln

C1C=CCS1(=O)=O

IUPAC Name

2,5-dihydrothiophene 1,1-dioxide

InChIKey

MBDNRNMVTZADMQ-UHFFFAOYSA-N

INCHI

1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2

Isomere SMILES

C1C=CCS1(=O)=O

WGK Deutschland

1

RTECS

XM9100000

PubChem CID

6498

Molekulargewicht

118.15

Beilstein

107004

Reaxy-Rn

107004

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Dihydrothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Dihydrothiophenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dihydrothiophenes
• Alternative Parents: Sulfones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Sulfone - 2,5-dihydrothiophene - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dihydrothiophenes. These are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond.
• 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: Soluble in water, ethanol, benzene, ether.
• Flammpunkt (°F): 233°F
• Flammpunkt (°C): 112 ℃
• Schmelzpunkt (°C): 63.0to67.0℃
• Molekulargewicht: 118.160 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 118.009 Da
• Monoisotopic Mass: 118.009 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 156.000
• 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

Häufig gestellte Fragen

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 77-79-2, the molecular formula is C4H6O2S, and the molecular weight is 118.15 g/mol. InChIKey MBDNRNMVTZADMQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.