5-(4-chlorophenyl)-1-methyl-1H-pyrrole-2-carbaldehyde

Base Information

• Chemical Name: 5-(4-chlorophenyl)-1-methyl-1H-pyrrole-2-carbaldehyde
• CAS No.: 824961-53-7
• Molecular Formula: C₁₂H₁₀ClNO
• Molecular Weight: 219.671
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90388001
• Wikidata: Q82182663
• ChEMBL ID: CHEMBL4459645
• Mol file: 824961-53-7.mol

Synonyms:5-(4-chlorophenyl)-1-methyl-1H-pyrrole-2-carbaldehyde;824961-53-7;5-(4-chlorophenyl)-1-methylpyrrole-2-carbaldehyde;BIO-FARMA BF002831;CHEMBL4459645;DTXSID90388001;MFCD06438899;STK337943;AKOS002235006;SB63618;NCGC00330074-01;BS-36943;CS-0322393;AB00364229-03;SR-01000287479;SR-01000287479-1;5-(4-Chlorophenyl)-1-methyl-1H-pyrrole-2-carbaldehyde, AldrichCPR

Chemical Property of 5-(4-chlorophenyl)-1-methyl-1H-pyrrole-2-carbaldehyde

Chemical Property:

• Vapor Pressure: 2.17E-05mmHg at 25°C
• Boiling Point: 360.8°C at 760 mmHg
• Flash Point: 172°C
• PSA: 22.00000
• Density: 1.18g/cm³
• LogP: 3.15800
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 219.0450916
• Heavy Atom Count: 15
• Complexity: 226

Purity/Quality:

99% ^*data from raw suppliers

5-(4-chlorophenyl)-1-methyl-1H-pyrrole-2-carbaldehyde ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-36-43
• Safety Statements: 26-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=CC=C1C2=CC=C(C=C2)Cl)C=O

Technology Process of 5-(4-chlorophenyl)-1-methyl-1H-pyrrole-2-carbaldehyde

There total 3 articles about 5-(4-chlorophenyl)-1-methyl-1H-pyrrole-2-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: 65.0%

2-(4-chlorophenyl)-1-methylpyridin-1-ium iodide → 5-(4-chlorophenyl)-1-methyl-1H-pyrrole-2-carbaldehyde (824961-53-7)

Guidance literature:

With water; iodine; potassium carbonate; methacrylic acid methyl ester; In 1,2-dichloro-ethane; at 80 ℃;

DOI:10.1021/acs.orglett.0c02178

Reference yield: 65.0%

→ 5-(4-chlorophenyl)-1-methyl-1H-pyrrole-2-carbaldehyde (824961-53-7)

Guidance literature:

With water; iodine; potassium carbonate; methacrylic acid methyl ester; In 1,2-dichloro-ethane; at 80 ℃; for 15h;

Reference yield:

2-(4-chlorophenyl)pyridine (5969-83-5) → 5-(4-chlorophenyl)-1-methyl-1H-pyrrole-2-carbaldehyde (824961-53-7)

Guidance literature:

Multi-step reaction with 2 steps

1: acetonitrile / 12 h / 70 °C

2: water; methacrylic acid methyl ester; potassium carbonate; iodine / 1,2-dichloro-ethane / 80 °C

With water; iodine; potassium carbonate; methacrylic acid methyl ester; In 1,2-dichloro-ethane; acetonitrile;

DOI:10.1021/acs.orglett.0c02178

upstream raw materials:

2-(4-chlorophenyl)pyridine

Refernces

• 1、 -. "Preparation method of pyrrole aldehyde compound". Paragraph 0059-0062; 0091-0094. . Retrieved 2020/08/02.