3-(2-chlorophenyl)-1H-pyrrole

Base Information

• Chemical Name: 3-(2-chlorophenyl)-1H-pyrrole
• CAS No.: 71845-14-2
• Molecular Formula: C₁₀H₈ClN
• Molecular Weight: 177.633
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID20506170
• Nikkaji Number: J742.994K
• Mol file: 71845-14-2.mol

Synonyms:3-(2-chlorophenyl)-1H-pyrrole;71845-14-2;3-(2-CHLORO-PHENYL)-1H-PYRROLE;MFCD09832514;DTXSID20506170;AKOS005256598

Chemical Property of 3-(2-chlorophenyl)-1H-pyrrole

Chemical Property:

• Vapor Pressure: 0.00084mmHg at 25°C
• Refractive Index: 1.608
• Boiling Point: 314.8°C at 760 mmHg
• Flash Point: 173.4°C
• PSA: 15.79000
• Density: 1.225g/cm³
• LogP: 3.33510
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 177.0345270
• Heavy Atom Count: 12
• Complexity: 149

Purity/Quality:

98% ^*data from raw suppliers

3-(2-chlorophenyl)-1H-pyrrole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(2-chlorophenyl)-1H-pyrrole

There total 7 articles about 3-(2-chlorophenyl)-1H-pyrrole 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:

2-Chlorophenylacetonitrile (2856-63-5) → 3-(2-Chlorphenyl)pyrrol (71845-14-2)

Guidance literature:

Multi-step reaction with 4 steps

1: 80 percent / 1.) n-BuLi / tetrahydrofuran; hexamethylphosphoric acid triamide / -70 - 20 °C

2: DIBAL / toluene / -70 °C

3: 2N HCl / Ambient temperature

4: methanolic ammonium acetate

With ammonium acetate; hydrogenchloride; n-butyllithium; diisobutylaluminium hydride; In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide; toluene;

DOI:10.1016/0040-4039(96)00765-4

Reference yield:

2-(2-Chloro-phenyl)-4,4-diethoxy-butyronitrile (179795-87-0) → 3-(2-Chlorphenyl)pyrrol (71845-14-2)

Guidance literature:

Multi-step reaction with 3 steps

1: DIBAL / toluene / -70 °C

2: 2N HCl / Ambient temperature

3: methanolic ammonium acetate

With ammonium acetate; hydrogenchloride; diisobutylaluminium hydride; In toluene;

DOI:10.1016/0040-4039(96)00765-4

Reference yield:

3-(2-Chloro-phenyl)-1H-pyrrole-2,4-dicarboxylic acid dimethyl ester (76304-26-2) → 3-(2-Chlorphenyl)pyrrol (71845-14-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 83 percent / NaOH / methanol; H₂O / 18 h / 50 °C

2: 64 percent / etanolamine / 1 h / 170 °C

With sodium hydroxide; ethanolamine; In methanol; water;

DOI:10.1248/cpb.28.2384

upstream raw materials:

2-(2-Chloro-phenyl)-succinonitrile

2-Chlorophenylacetonitrile

2-(2-Chloro-phenyl)-4,4-diethoxy-butyronitrile

3-(2-Chloro-phenyl)-1H-pyrrole-2,4-dicarboxylic acid dimethyl ester

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