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

CAS: 13894-21-8 Cat. No.: E156275 Formule: C₉H₈O₂S Poids moléculaire: 180.22 Beilstein Registry Number: 2556170 Numéro CE: 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

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488194885

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488194885

Sourires canoniques

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

Isomères SMILES

CC1=CC=C(C=C1)S(=O)(=O)C#C

WGK Allemagne

3

Poids moléculaire

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
• Description: 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

Cibles associées (non humaines)

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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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 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

Foire aux questions

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.