Indole-3-butyronitrile

Base Information

• Chemical Name: Indole-3-butyronitrile
• CAS No.: 59108-95-1
• Molecular Formula: C12H12N2
• Molecular Weight: 184.241
• NSC Number: 118819
• DSSTox Substance ID: DTXSID20297879
• Wikidata: Q82039370
• Mol file: 59108-95-1.mol

Synonyms:Indole-3-butyronitrile;4-(1H-indol-3-yl)butanenitrile;59108-95-1;NSC118819;DTXSID20297879;NSC-118819;EN300-1847681

Chemical Property of Indole-3-butyronitrile

Chemical Property:

• Vapor Pressure: 6.04E-07mmHg at 25°C
• Boiling Point: 410.4°Cat760mmHg
• Flash Point: 135.9°C
• Density: 1.143g/cm³
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 184.100048391
• Heavy Atom Count: 14
• Complexity: 228

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC#N

Technology Process of Indole-3-butyronitrile

There total 2 articles about Indole-3-butyronitrile 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: 71.0%

4-(3-indolyl)butanal oxime → 4-(3-indolyl)butanenitrile (59108-95-1)

Guidance literature:

With pyridine; acetic anhydride; In dichloromethane; at 45 ℃; for 12h; Inert atmosphere;

DOI:10.1016/j.phytochem.2010.10.002

Reference yield:

indole (120-72-9) → 4-(3-indolyl)butanenitrile (59108-95-1)

Guidance literature:

With ethylmagnesium iodide; methoxybenzene; Erhitzen mit 4-Chlor-butyronitril auf 120grad;

Reference yield:

4-(3-indolyl)butanenitrile (59108-95-1) → 4-indol-3-yl-butyric acid (133-32-4)

Guidance literature:

With potassium hydroxide;

upstream raw materials:

indole

Downstream raw materials:

4-indol-3-yl-butyric acid

Refernces