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

Base Information

• Chemical Name: 1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• CAS No.: 119673-50-6
• Molecular Formula: C13H12 F N O
• Molecular Weight: 217.243
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID00359202
• Wikidata: Q82140286
• ChEMBL ID: CHEMBL2113923
• Mol file: 119673-50-6.mol

Synonyms:119673-50-6;1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde;1-(4-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde;1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde;OSM-S-02;OSM-S-2;1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-;CHEMBL2113923;SCHEMBL21225466;DTXSID00359202;BBL023004;MFCD02629483;STL285278;AKOS000113268;SB62687;VS-07302;BB 0217734;CS-0218446;FT-0745241;EN300-01001;Z57627069

Chemical Property of 1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Chemical Property:

• Vapor Pressure: 0.000108mmHg at 25°C
• Refractive Index: 1.548
• Boiling Point: 337.1°C at 760 mmHg
• Flash Point: 157.7°C
• PSA: 22.00000
• Density: 1.11g/cm³
• LogP: 3.04570
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 217.090292168
• Heavy Atom Count: 16
• Complexity: 250

Purity/Quality:

98%Min ^*data from raw suppliers

1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

There total 3 articles about 1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde 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%

1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole (54609-08-4) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 1-(4-fluorophenyl)-2, 5-dimethyl-1H-pyrrole-3-carbaldehyde (119673-50-6)

Guidance literature:

N,N-dimethyl-formamide; With trichlorophosphate; at 0 ℃; for 0.333333h; Inert atmosphere;

1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole; at 60 ℃; for 4h; Inert atmosphere;

DOI:10.3390/molecules25071668

Reference yield:

2,5-hexanedione (110-13-4) → 1-(4-fluorophenyl)-2, 5-dimethyl-1H-pyrrole-3-carbaldehyde (119673-50-6)

Guidance literature:

Multi-step reaction with 2 steps

1: aminosulfonic acid / 3 h / 20 °C

2: trichlorophosphate / 3 h / 0 - 60 °C

With aminosulfonic acid; trichlorophosphate; 2: Vilsmeier-Haack reaction;

DOI:10.1016/j.bmcl.2011.09.049

Reference yield:

4-fluoroaniline (371-40-4) → 1-(4-fluorophenyl)-2, 5-dimethyl-1H-pyrrole-3-carbaldehyde (119673-50-6)

Guidance literature:

Multi-step reaction with 2 steps

1: aminosulfonic acid / 3 h / 20 °C

2: trichlorophosphate / 3 h / 0 - 60 °C

With aminosulfonic acid; trichlorophosphate; 2: Vilsmeier-Haack reaction;

DOI:10.1016/j.bmcl.2011.09.049

upstream raw materials:

1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole

N,N-dimethyl-formamide

2,5-hexanedione

4-fluoroaniline

Downstream raw materials:

C₁₈H₁₈FN₃OS

(2Z, 5Z)-3-cyclohexyl-5-((1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-2-(phenylimino)thiazolidin-4-one

C₂₁H₂₁FN₂O₃