2-(p-Tolylethynyl)aniline

Base Information

• Chemical Name: 2-(p-Tolylethynyl)aniline
• CAS No.: 124643-45-4
• Molecular Formula: C15H13N
• Molecular Weight: 207.275
• DSSTox Substance ID: DTXSID20559121
• Nikkaji Number: J583.485F
• Wikidata: Q82441699
• Mol file: 124643-45-4.mol

Synonyms:2-(p-Tolylethynyl)aniline;124643-45-4;2-[2-(4-methylphenyl)ethynyl]aniline;Benzenamine, 2-[2-(4-methylphenyl)ethynyl]-;MFCD00168854;SCHEMBL2980211;DTXSID20559121;BMZWJMXJVGEQGL-UHFFFAOYSA-N;2-[(4-Methylphenyl)ethynyl]aniline;AKOS027393721;DS-18775;SY289765;{2-[(4-Methylphenyl)ethynyl]phenyl}amine;CS-0163436;F21395

Chemical Property of 2-(p-Tolylethynyl)aniline

Chemical Property:

• Melting Point: 105 °C(Solv: hexane (110-54-3); ethyl acetate (141-78-6))
• Boiling Point: 370.0±35.0 °C(Predicted)
• PKA: 2.92±0.10(Predicted)
• PSA: 26.02000
• Density: 1.11±0.1 g/cm3(Predicted)
• LogP: 3.55820
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 207.104799419
• Heavy Atom Count: 16
• Complexity: 274

Purity/Quality:

99% ^*data from raw suppliers

2-(p-Tolylethynyl)aniline 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C#CC2=CC=CC=C2N

Technology Process of 2-(p-Tolylethynyl)aniline

There total 14 articles about 2-(p-Tolylethynyl)aniline 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: 99.0%

2-iodophenylamine (615-43-0) + 4-n-methylphenylacetylene (766-97-2) → 2-(p-tolylethynyl)aniline (124643-45-4)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; diethylamine; In N,N-dimethyl-formamide; at 50 ℃; Inert atmosphere;

DOI:10.1002/ejoc.200901257

Reference yield: 95.0%

2-ethynylaniline (52670-38-9) + p-tolyl triflate (29540-83-8) → 2-(p-tolylethynyl)aniline (124643-45-4)

Guidance literature:

With triethylamine; bis-triphenylphosphine-palladium(II) chloride; In N,N-dimethyl-formamide; at 90 ℃; for 4.5h;

DOI:10.1016/S0040-4039(01)80456-1

Reference yield: 90.0%

2-ethynylaniline (52670-38-9) + 4-tolyl iodide (624-31-7) → 2-(p-tolylethynyl)aniline (124643-45-4)

Guidance literature:

With C₂₄H₂₈Cl₂N₂PPd; tetrabutyl ammonium fluoride; In N,N-dimethyl-formamide; at 110 ℃; for 8h; Inert atmosphere;

DOI:10.1039/c2dt31290e

upstream raw materials:

2-ethynylaniline

p-tolyl triflate

2-iodophenylamine

4-n-methylphenylacetylene

Downstream raw materials:

C₂₁H₂₁NO₂

(Z)-N,N-dimethyl-4-(4-methylbenzylidene)-4H-benzo[d][1,3]thiazin-2-amine

(E)-methyl 3-(2-p-tolyl-1H-indol-3-yl)but-2-enoate

butyl (E)-3-(2-p-tolyl-1H-indol-3-yl)propenoate

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