4-(1H-Pyrrol-1-yl)benzonitrile

Base Information

• Chemical Name: 4-(1H-Pyrrol-1-yl)benzonitrile
• CAS No.: 23351-07-7
• Molecular Formula: C11H8 N2
• Molecular Weight: 168.198
• Hs Code.: 2933990090
• NSC Number: 116795
• UNII: 379R1YD2SG
• DSSTox Substance ID: DTXSID70177915
• Nikkaji Number: J648.453K
• Wikidata: Q72505727
• Mol file: 23351-07-7.mol

Synonyms:4-(1H-Pyrrol-1-yl)benzonitrile;23351-07-7;1-(4-Cyanophenyl)pyrrole;4-pyrrol-1-ylbenzonitrile;N-(4-Cyanophenyl)pyrrole;4-(1-pyrrolyl)benzonitrile;NSC116795;379R1YD2SG;NSC-116795;Benzonitrile, 4-(pyrrol-1-yl)-;4-(pyrrol-1-yl)benzonitrile;Benzonitrile, 4-(1H-pyrrol-1-yl)-;NSC 116795;Maybridge1_001756;1-(4-cyanophenyl)-pyrrole;UNII-379R1YD2SG;4-(1-pyrrolyl)-benzonitrile;SCHEMBL2236983;HMS546H18;1-(P-CYANOPHENYL)PYRROLE;DTXSID70177915;4-(N-PYRROLO)BENZONITRILE;YAA35107;BBL020260;MFCD00085164;STK724091;AKOS000285845;BENZONITRILE, P-PYRROL-1-YL-;MS-3208;SB62491;CS-0199949;FT-0682158;4-(1H-pyrrol-1-yl)benzonitrile, AldrichCPR;W-206824

Chemical Property of 4-(1H-Pyrrol-1-yl)benzonitrile

Chemical Property:

• Vapor Pressure: 0.000518mmHg at 25°C
• Melting Point: 96-98°C
• Boiling Point: 312.8°Cat760mmHg
• PKA: -6.00±0.70(Predicted)
• Flash Point: 143°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: 201

Purity/Quality:

97% ^*data from raw suppliers

4-(1H-Pyrrol-1-yl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Hazard Codes: Xn:Harmful
• Statements: 20/21/22
• Safety Statements: 22-36/37/39-36/37

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-(1H-Pyrrol-1-yl)benzonitrile

There total 13 articles about 4-(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: 96.0%

pyrrole (109-97-7,30604-81-0) + 4-bromobenzenecarbonitrile (623-00-7) → 4-(1H-pyrrol-1-yl)benzonitrile (23351-07-7)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 120 ℃; for 5h;

DOI:10.1039/c4ra06486k

Reference yield: 95.0%

cis,trans-2,5-dimethoxytetrahydrofuran (696-59-3) + 4-Aminobenzonitrile (873-74-5) → 4-(1H-pyrrol-1-yl)benzonitrile (23351-07-7)

Guidance literature:

With nanosulfated titania; In neat (no solvent); at 120 ℃; for 0.75h;

DOI:10.1007/s10593-014-1425-3

Reference yield: 92.0%

4-Cyanochlorobenzene (623-03-0) + pyrrole (109-97-7,30604-81-0) → 4-(1H-pyrrol-1-yl)benzonitrile (23351-07-7)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 120 ℃; for 7h;

DOI:10.1039/c4ra06486k

upstream raw materials:

cis,trans-2,5-dimethoxytetrahydrofuran

4-Aminobenzonitrile

pyrrole

4-bromobenzenecarbonitrile

Downstream raw materials:

(C₆F₅C₆F₄)2Zn(NCC₆H₄C₄H₄N)2

C₁₂H₈N₂O

5-[4-(pyrrol-1-yl)phenyl]tetrazole