2-Ethynylaniline

Base Information

• Chemical Name: 2-Ethynylaniline
• CAS No.: 52670-38-9
• Molecular Formula: C8H7 N
• Molecular Weight: 117.15
• Hs Code.: 2921420090
• European Community (EC) Number: 628-712-2
• DSSTox Substance ID: DTXSID30399999
• Nikkaji Number: J666.739B
• Wikidata: Q72477683
• ChEMBL ID: CHEMBL394629
• Mol file: 52670-38-9.mol

Synonyms:2-ethynylaniline

Chemical Property of 2-Ethynylaniline

Chemical Property:

• Vapor Pressure: 0.109mmHg at 25°C
• Refractive Index: n20/D 1.6200(lit.)
• Boiling Point: 229-230 °C(lit.)
• PKA: 1?+-.0.10(Predicted)
• Flash Point: 98 ºC
• PSA: 26.02000
• Density: 1.030
• LogP: 1.83130
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 117.057849228
• Heavy Atom Count: 9
• Complexity: 131

Purity/Quality:

98% ^*data from raw suppliers

2-Ethynylaniline ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CC1=CC=CC=C1N

Technology Process of 2-Ethynylaniline

There total 34 articles about 2-Ethynylaniline 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: 100.0%

2-[(trimethylsilyl)ethynyl]aniline (103529-16-4) → 2-ethynylaniline (52670-38-9)

Guidance literature:

With methanol; potassium fluoride; at 20 ℃;

DOI:10.1016/j.tetlet.2011.01.052

Reference yield: 98.0%

2-iodophenylamine (615-43-0) + trimethylsilylacetylene (1066-54-2) → 2-ethynylaniline (52670-38-9)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; at 20 ℃; for 20h; Inert atmosphere;

DOI:10.1002/chem.202005433

Reference yield: 87.45%

2-ethynyl-1-nitrobenzene (16433-96-8) → 2-ethynylaniline (52670-38-9)

Guidance literature:

With palladium 10% on activated carbon; hydrazine hydrate; In ethanol; Heating;

DOI:10.1016/j.ejmech.2019.03.047

upstream raw materials:

2-ethynyl-1-nitrobenzene

phenylnitroacetylene

2-[(trimethylsilyl)ethynyl]aniline

C₈H₄KLi

Downstream raw materials:

1-[2-(amino)-phenyl]-3-(dimethytlamino)-1-propyne

5-(2-Amino-phenylethynyl)-1H-pyrimidine-2,4-dione

N-(2-ethynylphenyl)-2,2,2-trifluoroacetamide

2-(2'-aminophenylethynyl)benzoic acid methyl ester