4-Ethynylbenzamide

Base Information

• Chemical Name: 4-Ethynylbenzamide
• CAS No.: 90347-86-7
• Molecular Formula: C9H7 N O
• Molecular Weight: 145.161
• DSSTox Substance ID: DTXSID30476254
• Nikkaji Number: J1.457.127B
• Wikidata: Q82307313
• Mol file: 90347-86-7.mol

Synonyms:4-Ethynylbenzamide;90347-86-7;Benzamide, 4-ethynyl-;4-ETHYNYL-BENZAMIDE;p-ethynyl benzamide;SCHEMBL403165;DTXSID30476254;GPCUOBXYRQAWDR-UHFFFAOYSA-N;AKOS006341712;BS-51642;E77019;EN300-4261218;Z1203579154

Chemical Property of 4-Ethynylbenzamide

Chemical Property:

• PSA: 43.09000
• LogP: 1.46710
• Storage Temp.: 2-8°C
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 145.052763847
• Heavy Atom Count: 11
• Complexity: 193

Purity/Quality:

97% ^*data from raw suppliers

4-Ethynylbenzamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CC1=CC=C(C=C1)C(=O)N

Technology Process of 4-Ethynylbenzamide

There total 6 articles about 4-Ethynylbenzamide 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: 95.0%

4-(trimethylsilanylethynyl)benzamide (863640-43-1) → 1-carboxamido-4-ethynylbenzene (90347-86-7)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 20 ℃; for 0.5h;

DOI:10.1021/ja0440093

Reference yield: 91.0%

4-cyanophenylacetylene (3032-92-6) → 1-carboxamido-4-ethynylbenzene (90347-86-7)

Guidance literature:

With potassium tert-butylate; In tert-butyl alcohol; at 20 ℃; for 5h; Solvent; Inert atmosphere;

DOI:10.1021/jo502752u

Reference yield: 67.0%

→ 1-carboxamido-4-ethynylbenzene (90347-86-7)

Guidance literature:

With methanol; potassium carbonate; at 20 ℃; for 2h; Inert atmosphere;

upstream raw materials:

4-acetyl-benzoic acid

4-(trimethylsilanylethynyl)benzamide

p-bromobenzamide

4-cyanophenylacetylene

Downstream raw materials:

C₂₄H₁₅ClFN₃O