3-(2-formyl-1H-pyrrol-1-yl)benzonitrile

Base Information

• Chemical Name: 3-(2-formyl-1H-pyrrol-1-yl)benzonitrile
• CAS No.: 209958-45-2
• Molecular Formula: C12H8N2O
• Molecular Weight: 196.2
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID60381488
• Wikidata: Q82172343
• Mol file: 209958-45-2.mol

Synonyms:3-(2-formyl-1H-pyrrol-1-yl)benzonitrile;209958-45-2;3-(2-formylpyrrol-1-yl)benzonitrile;SCHEMBL1418950;DTXSID60381488;MFCD03086206;STL411929;VT1252;AKOS000101556;SB63067;AS-54753;CS-0118656;FT-0613550

Chemical Property of 3-(2-formyl-1H-pyrrol-1-yl)benzonitrile

Chemical Property:

• Vapor Pressure: 6.76E-06mmHg at 25°C
• Melting Point: 145°C
• Refractive Index: 1.601
• Boiling Point: 377.4 °C at 760 mmHg
• Flash Point: 182.1 °C
• PSA: 45.79000
• Density: 1.13 g/cm³
• LogP: 2.16148
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 196.063662883
• Heavy Atom Count: 15
• Complexity: 281

Purity/Quality:

98%min ^*data from raw suppliers

3-(2-Formyl-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
• Statements: 20/21/22-36-22
• Safety Statements: 36/37-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)N2C=CC=C2C=O)C#N

Technology Process of 3-(2-formyl-1H-pyrrol-1-yl)benzonitrile

There total 3 articles about 3-(2-formyl-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: 83.0%

N,N-dimethyl-formamide (68-12-2,33513-42-7) + 3-(1H-pyrrol-1-yl)benzonitrile (175134-98-2) → 1-(3-cyanophenyl)pyrrole-2-carboxaldehyde (209958-45-2)

Guidance literature:

With trichlorophosphate; In 1,2-dichloro-ethane; for 0.5h; Heating;

DOI:10.1021/jm000409z

Reference yield:

m-cyanoaniline (2237-30-1) → 1-(3-cyanophenyl)pyrrole-2-carboxaldehyde (209958-45-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 93 percent / AcOH / Heating

2: 83 percent / POCl₃ / 1,2-dichloro-ethane / 0.5 h / Heating

With acetic acid; trichlorophosphate; In 1,2-dichloro-ethane;

DOI:10.1021/jm000409z

Reference yield:

furfural (98-01-1) + m-cyanoaniline (2237-30-1) → 1-(3-cyanophenyl)pyrrole-2-carboxaldehyde (209958-45-2)

Guidance literature:

With ethanol; water; 3-amino-benzonitrile hydrochloride;

upstream raw materials:

furfural

m-cyanoaniline

N,N-dimethyl-formamide

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

Downstream raw materials:

1-(3-cyanophenyl)pyrrole-2-carboxylic acid

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

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

Refernces