4-propanoyl-1H-pyrrole-2-carboxylate

Base Information

• Chemical Name: 4-propanoyl-1H-pyrrole-2-carboxylate
• CAS No.: 111468-94-1
• Molecular Formula: C8H8NO3^-
• Molecular Weight: 167.16
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID80427675
• Wikidata: Q82240330
• Mol file: 111468-94-1.mol

Synonyms:4-propanoyl-1H-pyrrole-2-carboxylate;DTXSID80427675;4-PROPIONYL-1H-PYRROLE-2-CARBOXYLICACID

Chemical Property of 4-propanoyl-1H-pyrrole-2-carboxylate

Chemical Property:

• Vapor Pressure: 1.21E-07mmHg at 25°C
• Melting Point: 216-220 °C
• Boiling Point: 415.4 °C at 760 mmHg
• Flash Point: 205 °C
• PSA: 70.16000
• Density: 1.302 g/cm³
• LogP: 1.30560
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 166.050418117
• Heavy Atom Count: 12
• Complexity: 197

Purity/Quality:

98%min ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: CCC(=O)C1=CNC(=C1)C(=O)[O-]

Technology Process of 4-propanoyl-1H-pyrrole-2-carboxylate

There total 2 articles about 4-propanoyl-1H-pyrrole-2-carboxylate 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: 71.0%

1-(5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl)propan-1-one (111468-90-7) → 4-propionyl-2-pyrrolecarboxylic acid (111468-94-1)

Guidance literature:

With sodium hydroxide; for 1h; Heating;

DOI:10.1021/jo00237a032

Reference yield:

pyrrol-2-yl trichloromethyl ketone (35302-72-8) → 4-propionyl-2-pyrrolecarboxylic acid (111468-94-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 77 percent / AlCl₃ / CH₂Cl₂; nitromethane / 18 h / -20 °C

2: 71 percent / 20percent aq. NaOH / 1 h / Heating

With sodium hydroxide; aluminium trichloride; In nitromethane; dichloromethane;

DOI:10.1021/jo00237a032

upstream raw materials:

1-(5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl)propan-1-one

pyrrol-2-yl trichloromethyl ketone

Refernces