2,5-Dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole

Base Information

• Chemical Name: 2,5-Dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole
• CAS No.: 570-05-8
• Molecular Formula: C13H12F3N
• Molecular Weight: 239.24
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID30371856
• Nikkaji Number: J450.220E
• Wikidata: Q82159346
• Mol file: 570-05-8.mol

Synonyms:570-05-8;2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole;2,5-Dimethyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole;2,5-Dimethyl-1-(4-(trifluoromethyl)phenyl)-1H-pyrrole;2,5-Dimethyl-1-[4-(trifluoromethyl)-phenyl]-1H-pyrrole;Maybridge1_007462;OSM-S-27;HMS562L04;DTXSID30371856;UWHVRMCDWMXTOE-UHFFFAOYSA-N;MFCD00085042;AKOS005841221;PS-7599;SB62366;CS-0206573;FT-0610422;A831278;1-(4-Trifluoromethylphenyl)-2,5-dimethyl-1H-pyrrole

Chemical Property of 2,5-Dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole

Chemical Property:

• Vapor Pressure: 0.00584mmHg at 25°C
• Melting Point: 70-72°C
• Refractive Index: 1.499
• Boiling Point: 282.1°Cat760mmHg
• Flash Point: 124.4°C
• PSA: 4.93000
• Density: 1.15g/cm³
• LogP: 4.11290
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 239.09218387
• Heavy Atom Count: 17
• Complexity: 246

Purity/Quality:

99%, ^*data from raw suppliers

2,5-Dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(N1C2=CC=C(C=C2)C(F)(F)F)C

Technology Process of 2,5-Dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole

There total 3 articles about 2,5-Dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole 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: 90.0%

4-trifluoromethylphenylamine (455-14-1) + 2,5-hexanedione (110-13-4) → 2,5-dimethyl-1-(4-(trifluoromethyl)phenyl)-1H-pyrrole (570-05-8)

Guidance literature:

With silica gel; toluene-4-sulfonic acid; In neat (no solvent); at 180 ℃; Microwave irradiation;

DOI:10.1021/jm400009c

Reference yield: 68.0%

potassium trifluoroacetate (2923-16-2) + 1-(2,5-dimethyl-1H-pyrrol-1-yl)-4-iodobenzene (288608-09-3) → 2,5-dimethyl-1-(4-(trifluoromethyl)phenyl)-1H-pyrrole (570-05-8)

Guidance literature:

With copper(I) oxide; In N,N-dimethyl-formamide; at 160 ℃; for 24h; under 3300.33 Torr; Inert atmosphere; Sealed tube;

DOI:10.1039/c9ob02635e

Reference yield:

2,5-hexanedione (110-13-4) + p-aminoiodobenzene (540-37-4) → 2,5-dimethyl-1-(4-(trifluoromethyl)phenyl)-1H-pyrrole (570-05-8)

Guidance literature:

Multi-step reaction with 2 steps

1: toluene-4-sulfonic acid / 18 h / Dean-Stark

2: copper(I) oxide / N,N-dimethyl-formamide / 24 h / 160 °C / 3300.33 Torr / Inert atmosphere; Sealed tube

With copper(I) oxide; toluene-4-sulfonic acid; In N,N-dimethyl-formamide;

DOI:10.1039/c9ob02635e

upstream raw materials:

4-trifluoromethylphenylamine

2,5-hexanedione

potassium trifluoroacetate

1-(2,5-dimethyl-1H-pyrrol-1-yl)-4-iodobenzene

Downstream raw materials:

4-trifluoromethylphenylamine

C₂₂H₂₁F₃N₂O₃

2,5-dimethyl-1-(4-(trifluoromethyl)phenyl)-1H-pyrrole-3-carbaldehyde

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