1-Ethyl-4-ethynylbenzene - ≥98% , CAS No.40307-11-7

CAS: 40307-11-7 Cat. No.: E115541 Summenformel: CH₃CH₂C₆H₄C≡CH Molekulargewicht: 130.19 EG-Nummer: 609-817-2

GRADE & PURITY ≥98%

Synonyms

EN300-103947 | FT-0607757 | SB66851 | AKOS005146065 | AM20060617 | SY018461 | Ethyl-4-ethynylbenzene | ZNTJVJSUNSUMPP-UHFFFAOYSA-N | InChI=1/C10H10/c1-3-9-5-7-10(4-2)8-6-9/h1,5-8H,4H2,2H | 4-ethyl-1-ethynylbenzene | AC-4955 | 4-Ethylphenylacetylene | A187

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Übersicht

1-Ethyl-4-ethynylbenzene undergoes homocoupling reaction in the presence of copper chloride (catalyst) and air (oxidant) to yield symmetrical 1,4-disubstituted 1,3-diyne.

Specifications

Synonyme

EN300-103947 | FT-0607757 | SB66851 | AKOS005146065 | AM20060617 | SY018461 | Ethyl-4-ethynylbenzene | ZNTJVJSUNSUMPP-UHFFFAOYSA-N | InChI=1/C10H10/c1-3-9-5-7-10(4-2)8-6-9/h1,5-8H,4H2,2H | 4-ethyl-1-ethynylbenzene | AC-4955 | 4-Ethylphenylacetylene | A187

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504757244
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757244
• Kanonisches Lächeln: CCC1=CC=C(C=C1)C#C
• IUPAC Name: 1-ethyl-4-ethynylbenzene
• InChIKey: ZNTJVJSUNSUMPP-UHFFFAOYSA-N
• INCHI: 1S/C10H10/c1-3-9-5-7-10(4-2)8-6-9/h1,5-8H,4H2,2H3
• Isomere SMILES: CCC1=CC=C(C=C1)C#C
• WGK Deutschland: 3
• Molekulargewicht: 130.19
• Reaxy-Rn: 2235581
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2235581&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Aromatic hydrocarbons Acetylides Acetylenes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Aromatic hydrocarbon - Acetylide - Unsaturated hydrocarbon - Acetylene - Hydrocarbon - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Empfindlichkeit: Air sensitive.heat sensitive
• Brechungsindex: 1.542
• Flammpunkt (°F): 159.8 °F
• Flammpunkt (°C): 71 °C
• Siedepunkt (°C): 192°C
• Molekulargewicht: 130.190 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 130.078 Da
• Monoisotopic Mass: 130.078 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 129.000
• 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

Referenzen

1. Qingxia Zhu, Xiaowen Lu, Siqi Ji, Honghong Li, Jun Wang, Zhijun Li.  (2021)  Fully exposed cobalt nanoclusters anchored on nitrogen-doped carbon synthesized by a host-guest strategy for semi-hydrogenation of phenylacetylene.  JOURNAL OF CATALYSIS,      [PMID:] [10.1016/j.jcat.2021.11.021]

2. Shaorui Yan, Ruinian Zhou, Feng Han, Mengmeng Feng, Chengxia Miao, Shuai Zhang, Shiyun Ai.  (2019)  A CO2-induced ROCO2Na/ROCO2H buffer solution promoted the carboxylative cyclization of propargyl alcohol to synthesize cyclic carbonates.  Catalysis Science & Technology,  10  (3): (736-741).  [PMID:] [10.1039/C9CY02311A]

Häufig gestellte Fragen

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 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 40307-11-7, the molecular formula is C10H10, and the molecular weight is 130.19 g/mol. InChIKey ZNTJVJSUNSUMPP-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.