3-(1H-pyrrol-1-yl)benzonitrile

Base Information

• Chemical Name: 3-(1H-pyrrol-1-yl)benzonitrile
• CAS No.: 175134-98-2
• Molecular Formula: C11H8 N2
• Molecular Weight: 168.198
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID30378961
• Nikkaji Number: J2.222.164G
• Wikidata: Q82168572
• Mol file: 175134-98-2.mol

Synonyms:3-(1H-pyrrol-1-yl)benzonitrile;175134-98-2;N-(3-Cyanophenyl)pyrrole;3-pyrrol-1-ylbenzonitrile;Benzonitrile,3-(1H-pyrrol-1-yl)-;Maybridge1_000609;SCHEMBL3477067;HMS543D15;DTXSID30378961;XXKIAELSMMDZRB-UHFFFAOYSA-N;GEO-00848;MFCD00052877;AKOS005258312;SB62138;TS-02281;CS-0320820;FT-0629175;W-200169

Chemical Property of 3-(1H-pyrrol-1-yl)benzonitrile

Chemical Property:

• Vapor Pressure: 0.000776mmHg at 25°C
• Boiling Point: 306.3°Cat760mmHg
• Flash Point: 139.1°C
• PSA: 28.72000
• Density: 1.05g/cm³
• LogP: 2.34898
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 168.068748264
• Heavy Atom Count: 13
• Complexity: 209

Purity/Quality:

99%min ^*data from raw suppliers

3-(1H-Pyrrol-1-yl)benzonitrile 97% ^*data from reagent suppliers

Safty Information:

• Safety Statements: S22:Do not inhale dust.; S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN(C=C1)C2=CC=CC(=C2)C#N

Technology Process of 3-(1H-pyrrol-1-yl)benzonitrile

There total 4 articles about 3-(1H-pyrrol-1-yl)benzonitrile 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: 93.0%

cis,trans-2,5-dimethoxytetrahydrofuran (696-59-3) + m-cyanoaniline (2237-30-1) → 3-(1H-pyrrol-1-yl)benzonitrile (175134-98-2)

Guidance literature:

With acetic acid; Heating;

DOI:10.1021/jm000409z

Reference yield: 85.0%

→ 3-(1H-pyrrol-1-yl)benzonitrile (175134-98-2)

Guidance literature:

Reference yield: 65.0%

1,4-butenediol (6117-80-2) + 3-nitrobenzonitrile (619-24-9) → 3-(1H-pyrrol-1-yl)benzonitrile (175134-98-2)

Guidance literature:

With sodium methylate; In para-xylene; at 150 ℃; for 36h; Sealed tube; Inert atmosphere;

DOI:10.1016/j.jcat.2021.08.020

upstream raw materials:

cis,trans-2,5-dimethoxytetrahydrofuran

m-cyanoaniline

3-nitrobenzonitrile

1,4-butenediol

Downstream raw materials:

4-bromo-1-(3-cyano-phenyl)-1H-pyrrole-2-carboxylic acid (2'-tert-butylsulfamoyl-biphenyl-4-yl)-amide

1-(3-cyanophenyl)-N-[2'-(tert-butylaminosulfonyl)[1,1'-biphenyl]-4-yl]-N-methyl-1H-pyrrole-2-carboxamide

4-bromo-1-(3-cyano-phenyl)-1H-pyrrole-2-carboxylic acid

1-(3-cyanophenyl)-2-formyl-4-bromopyrrole

Refernces

• 1、 -. "Lactam derivatives and preparation method and application thereof". Paragraph 0048-0052; 0076; 0081. . Retrieved 2020/02/10.
• 2、 -. "Two Component Recyclable Heterogeneous Catalyst, Process for Preparation Thereof and its Use for Preparation of Amines". Page/Page column 8. . Retrieved 2012/01/13.