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

Base Information

• Chemical Name: 1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• CAS No.: 428497-01-2
• Molecular Formula: C₁₃H₁₂FNO
• Molecular Weight: 217.243
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID80358192
• Wikidata: Q82138577
• Mol file: 428497-01-2.mol

Synonyms:428497-01-2;1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde;1-(3-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde;1-(3-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde;Cambridge id 6492404;DTXSID80358192;MFCD02611660;AKOS000113267;SB62174;BS-36642;BB 0217784;CS-0117370;FT-0742929;EN300-39681;AB00108979-01;SR-01000235813;SR-01000235813-1;Z57349092;1-(3-Fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde, AldrichCPR

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

Chemical Property:

• Vapor Pressure: 6.03E-05mmHg at 25°C
• Boiling Point: 345.7°C at 760 mmHg
• PKA: -6.06±0.70(Predicted)
• Flash Point: 162.9°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: 258

Purity/Quality:

98%Min ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 3 articles about 1-(3-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:

1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrole (146135-21-9) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → C13H12FNO (428497-01-2)

Guidance literature:

With trichlorophosphate; at 0 - 60 ℃; for 3h;

DOI:10.1016/j.bmcl.2011.09.049

Reference yield:

meta-fluoroaniline (372-19-0) → C13H12FNO (428497-01-2)

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:

2,5-hexanedione (110-13-4) → C13H12FNO (428497-01-2)

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:

meta-fluoroaniline

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

N,N-dimethyl-formamide

2,5-hexanedione

Downstream raw materials:

C₁₈H₁₈FN₃OS

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