Ethynyl p-Tolyl Sulfone - ≥98% , CAS No.13894-21-8

CAS: 13894-21-8 Cat. No.: E156275 Formula: C₉H₈O₂S Peso molecolare: 180.22 Beilstein Registry Number: 2556170 Numero EC: 625-645-0

GRADE & PURITY ≥98%

Synonyms

AS-63583 | Benzene, 1-(ethynylsulfonyl)-4-methyl- | Ethynylp-tolylsulfone | p-Toluenesulfonylacetylene | Tosylacetylene | MFCD00191647 | SY052661 | EN300-114287 | Ethynyl p-tolyl sulfone | 4-(Ethynylsulfonyl)toluene | AKOS015840456 | 1-ethynylsulfonyl-4-m

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

AS-63583 | Benzene, 1-(ethynylsulfonyl)-4-methyl- | Ethynylp-tolylsulfone | p-Toluenesulfonylacetylene | Tosylacetylene | MFCD00191647 | SY052661 | EN300-114287 | Ethynyl p-tolyl sulfone | 4-(Ethynylsulfonyl)toluene | AKOS015840456 | 1-ethynylsulfonyl-4-m

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 488194885
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194885
• Sorrisi canonici: CC1=CC=C(C=C1)S(=O)(=O)C#C
• IUPAC Name: 1-ethynylsulfonyl-4-methylbenzene
• InChIKey: FTHKWIMQNXVEHW-UHFFFAOYSA-N
• INCHI: 1S/C9H8O2S/c1-3-12(10,11)9-6-4-8(2)5-7-9/h1,4-7H,2H3
• Isomeri SMILES: CC1=CC=C(C=C1)S(=O)(=O)C#C
• WGK Germania: 3
• Peso molecolare: 180.22
• Beilstein: 2556170
• Reaxy-Rn: 2556169
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2556169&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Tosyl compounds
• Alternative Parents: Benzenesulfonyl compounds Sulfones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tosyl compound - Benzenesulfonyl group - Sulfonyl - Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as tosyl compounds. These are organosulfur compounds containing a tosyl group, with the general formula CH3C6H4S(O2)R (R = any atom).
• 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

Obiettivi associati (non umani)

Aspergillus flavus (8875 Activities)

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Fusarium oxysporum (3998 Activities)

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Radish (446 Activities)

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Alternaria brassicae (109 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 180.230 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 180.025 Da
• Monoisotopic Mass: 180.025 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 280.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). 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 13894-21-8, the molecular formula is C9H8O2S, and the molecular weight is 180.22 g/mol. InChIKey FTHKWIMQNXVEHW-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.