(1-Ethynylcyclopropyl)benzene

Base Information

• Chemical Name: (1-Ethynylcyclopropyl)benzene
• CAS No.: 139633-98-0
• Molecular Formula: C11H10
• Molecular Weight: 142.2
• Hs Code.: 2902909090
• DSSTox Substance ID: DTXSID40577867
• Wikidata: Q82467987
• Mol file: 139633-98-0.mol

Synonyms:(1-ETHYNYLCYCLOPROPYL)BENZENE;139633-98-0;1-phenyl-1-ethynylcyclopropane;Benzene, (1-ethynylcyclopropyl)-;MFCD11109424;1-(1-ethynylcyclopropyl)benzene;(1-Ethynyl-cyclopropyl)-benzene;DTXSID40577867;AKOS006281825;CS-W007144;AM20020466;EN300-373940;A885966;Q-103430

Chemical Property of (1-Ethynylcyclopropyl)benzene

Chemical Property:

• Vapor Pressure: 0.491mmHg at 25°C
• Boiling Point: 199.1°C at 760 mmHg
• Flash Point: 62.7°C
• PSA: 0.00000
• Density: 1.02g/cm³
• LogP: 2.35140
• Storage Temp.: 2-8°C
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 142.078250319
• Heavy Atom Count: 11
• Complexity: 183

Purity/Quality:

97% ^*data from raw suppliers

(1-ethynylcyclopropyl)benzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CC1(CC1)C2=CC=CC=C2

Technology Process of (1-Ethynylcyclopropyl)benzene

There total 6 articles about (1-Ethynylcyclopropyl)benzene which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

C11H10Br2 → 1-phenyl-1-ethynylcyclopropane (139633-98-0)

Guidance literature:

With tert.-butyl lithium; In tetrahydrofuran; at -78 - 20 ℃;

DOI:10.1002/anie.201301015

Reference yield:

phenylzinc chloride (28557-00-8) + 1-chloro-1-ethynylcyclopropane (38387-33-6) → (2-cyclopropylidenevinyl)benzene (42311-14-8) + 1-phenyl-1-ethynylcyclopropane (139633-98-0)

Guidance literature:

With 1,2-bis-(diphenylphosphino)ethane; bis(dibenzylideneacetone)-palladium⁽⁰⁾; Yield given. Multistep reaction. Yields of byproduct given; 1.) THF, 10 min, 2.) THF, 65 deg C, 3 h;

DOI:10.1021/ja00037a006

Reference yield:

1-phenyl-1-cyclopropane carboxylic acid (6120-95-2) → 1-phenyl-1-ethynylcyclopropane (139633-98-0)

Guidance literature:

Multi-step reaction with 3 steps

1: lithium aluminium tetrahydride / diethyl ether; tetrahydrofuran / 2 h / 0 - 20 °C

2: pyridinium chlorochromate / dichloromethane / 12 h / 20 °C / Molecular sieve

3: potassium carbonate / methanol / 3 h / 20 °C

With lithium aluminium tetrahydride; potassium carbonate; pyridinium chlorochromate; In tetrahydrofuran; methanol; diethyl ether; dichloromethane;

upstream raw materials:

phenylzinc chloride

1-chloro-1-ethynylcyclopropane

1-phenyl-1-cyclopropane carboxylic acid

1-phenylcyclopropanecarbaldehyde

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