4-benzoyl-1H-pyrrole-2-carboxylic Acid

Base Information

• Chemical Name: 4-benzoyl-1H-pyrrole-2-carboxylic Acid
• CAS No.: 15372-84-6
• Molecular Formula: C12H9 N O3
• Molecular Weight: 215.208
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID30376962
• Nikkaji Number: J2.662.744C
• Wikidata: Q82165934
• Mol file: 15372-84-6.mol

Synonyms:4-benzoyl-1H-pyrrole-2-carboxylic Acid;15372-84-6;4-BENZOYL-1H-PYRROLE-2-CARBOXYLICACID;Oprea1_597097;SCHEMBL2419793;DTXSID30376962;ZAOGOXQEINPQGB-UHFFFAOYSA-N;4-Benzoylpyrrole-2-carboxylic acid;MFCD03001199;AKOS005069739;SB62602;FT-0679933;EN300-697568;A883796;12R-0800;J-514472;Z385430782

Chemical Property of 4-benzoyl-1H-pyrrole-2-carboxylic Acid

Chemical Property:

• Vapor Pressure: 2.9E-10mmHg at 25°C
• Melting Point: 234-236°C
• Boiling Point: 486.1°C at 760 mmHg
• Flash Point: 247.8°C
• PSA: 70.16000
• LogP: 1.94390
• Storage Temp.: -20°C Freezer, Under inert atmosphere
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 215.058243149
• Heavy Atom Count: 16
• Complexity: 284

Purity/Quality:

97% ^*data from raw suppliers

4-Benzoyl-1H-pyrrole-2-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)C2=CNC(=C2)C(=O)O

Technology Process of 4-benzoyl-1H-pyrrole-2-carboxylic Acid

There total 4 articles about 4-benzoyl-1H-pyrrole-2-carboxylic Acid 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: 100.0%

ethyl 4-benzoyl-1H-pyrrole-2-carboxylate (119647-84-6) → 4-benzoyl-1H-pyrrole-2-carboxylic acid (15372-84-6)

Guidance literature:

With sodium hydroxide; In methanol; water; at 20 ℃; for 12h; pH=6;

DOI:10.1016/j.tetlet.2008.10.057

Reference yield: 94.0%

methyl 4-benzoyl-1H-pyrrole-2-carboxylate (34628-36-9) → 4-benzoyl-1H-pyrrole-2-carboxylic acid (15372-84-6)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran; water; at 60 ℃; for 18h;

DOI:10.1016/j.ejmech.2019.05.057

Reference yield:

benzoyl chloride (98-88-4) → 4-benzoyl-1H-pyrrole-2-carboxylic acid (15372-84-6)

Guidance literature:

Multi-step reaction with 2 steps

1: aluminum (III) chloride / dichloromethane / 4 h / 0 - 20 °C

2: lithium hydroxide / tetrahydrofuran; water / 20 h / Heating

With aluminum (III) chloride; lithium hydroxide; In tetrahydrofuran; dichloromethane; water;

DOI:10.1021/acscombsci.5b00155

upstream raw materials:

ethyl 4-benzoyl-1H-pyrrole-2-carboxylate

methyl 4-benzoyl-1H-pyrrole-2-carboxylate

benzoyl chloride

methyl Pyrrole-2-carboxylate

Downstream raw materials:

C₃₄H₃₂N₆O₄

4-benzyl-1H-pyrrole-2-carboxylic acid