4-phenyl-1H-pyrrole-3-carbonitrile

Base Information

• Chemical Name: 4-phenyl-1H-pyrrole-3-carbonitrile
• CAS No.: 40167-37-1
• Molecular Formula: C11H8N2
• Molecular Weight: 168.198
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID701297813
• Nikkaji Number: J470.031G
• Mol file: 40167-37-1.mol

Synonyms:4-phenyl-1H-pyrrole-3-carbonitrile;40167-37-1;4-phenylpyrrole-3-carbonitrile;3-cyano-4-phenylpyrrole;SCHEMBL29765;3-Cyano-4-phenyl-1H-pyrrole;4-phenyl-pyrrole-3-carbonitrile;BMMCNKYHQAKJBN-UHFFFAOYSA-N;DTXSID701297813;AKOS006281695;SB63185;CS-0216908;FT-0762399;EN300-6473526;Z1198155843

Chemical Property of 4-phenyl-1H-pyrrole-3-carbonitrile

Chemical Property:

• PSA: 39.58000
• LogP: 2.55338
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 168.068748264
• Heavy Atom Count: 13
• Complexity: 209

Purity/Quality:

95+% ^*data from raw suppliers

4-Phenyl-1H-pyrrole-3-carbonitrile 95+% ^*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=C2C#N

Technology Process of 4-phenyl-1H-pyrrole-3-carbonitrile

There total 10 articles about 4-phenyl-1H-pyrrole-3-carbonitrile 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: 99.0%

(E)-1-Isocyano-2-phenyl-1-tosylethene (71333-60-3) + ethyl 2-cyanoacetate (105-56-6) → 4-phenyl-1H-pyrrole-3-carbonitrile (40167-37-1)

Guidance literature:

With sodium; Mechanism; multistep reaction; other isocyanides, other methane derivatives;

DOI:10.1021/jo00034a011

Reference yield: 98.0%

[(p-methylphenyl)sulfonylmethyl]isonitrile (38622-91-2,36635-61-7) + 3-oxo-2-[1-phenylmeth-(E)-ylidene]butyronitrile (104919-31-5) → 4-phenyl-1H-pyrrole-3-carbonitrile (40167-37-1)

Guidance literature:

With sodium hydroxide; In N,N-dimethyl-formamide; at 20 ℃; for 0.5h;

DOI:10.1039/c3ob41793j

Reference yield: 90.0%

[(p-methylphenyl)sulfonylmethyl]isonitrile (38622-91-2,36635-61-7) + 3-oxo-2-[1-phenylmeth-(E)-ylidene]butyronitrile (104919-31-5) → 2-acetyl-4-phenyl-1H-pyrrole-3-carbonitrile + 4-phenyl-1H-pyrrole-3-carbonitrile (40167-37-1)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; copper(l) chloride; In ethanol; at 20 ℃; for 0.5h;

DOI:10.1039/c3ob41793j

upstream raw materials:

cinnamonitrile

[(p-methylphenyl)sulfonylmethyl]isonitrile

(E)-1-Isocyano-2-phenyl-1-tosylethene

ethyl 2-cyanoacetate

Downstream raw materials:

C₁₉H₁₄N₂O₂

2-(3-Cyano-4-phenylpyrrole-1-yl)isonicotinic acid ethyl ester

5-(3-Cyano-4-phenylpyrrole-1-yl)-2-methoxymethoxy-benzoic acid ethyl ester

5-benzyloxy-2-(3-cyano-4-phenylpyrrole-1-yl)isonicotinic acid ethyl ester

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