Propanoic acid--4,5-difluoro-1H-indole (1/1)

Base Information

• Chemical Name: Propanoic acid--4,5-difluoro-1H-indole (1/1)
• CAS No.: 194870-66-1
• Molecular Formula: C11H9F2NO2
• Molecular Weight: 227.20700
• DSSTox Substance ID: DTXSID40693859
• Mol file: 194870-66-1.mol

Synonyms:DTXSID40693859;AKOS015904215;Propanoic acid--4,5-difluoro-1H-indole (1/1)

Chemical Property of Propanoic acid--4,5-difluoro-1H-indole (1/1)

Chemical Property:

• PSA: 53.09000
• LogP: 2.92710
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 227.07578492
• Heavy Atom Count: 16
• Complexity: 191

Purity/Quality:

97% ^*data from raw suppliers

Ethyl4,5-Difluoro-1H-indole-2-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC(=O)O.C1=CC(=C(C2=C1NC=C2)F)F

Technology Process of Propanoic acid--4,5-difluoro-1H-indole (1/1)

There total 4 articles about Propanoic acid--4,5-difluoro-1H-indole (1/1) 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:

2-oxo-propionic acid ethyl ester (617-35-6) + (3,4-difluorophenyl)phenylhydrazine hydrochloride (40594-37-4,875664-54-3) → ethyl 4,5-difluoro-1H-indole-2-carboxylate (194870-66-1) + ethyl 5,6-difluoro-1H-indole-2-carboxylate (169674-34-4)

Guidance literature:

2-oxo-propionic acid ethyl ester; (3,4-difluorophenyl)phenylhydrazine hydrochloride; In ethanol; for 12h; Reflux;

With phosphoric acid; In ethanol; at 75 - 80 ℃; for 0.166667h; Overall yield = 4.98 g;

Reference yield:

2-acetylpropanoic acid ethyl ester (609-14-3) + 3,4-difluoroaniline (3863-11-4) → ethyl 4,5-difluoro-1H-indole-2-carboxylate (194870-66-1) + ethyl 5,6-difluoro-1H-indole-2-carboxylate (169674-34-4)

Guidance literature:

3,4-difluoroaniline; With hydrogenchloride; sodium nitrite; In water; at 0 ℃; for 0.666667h;

With sodium acetate; In water; for 0.5h;

2-acetylpropanoic acid ethyl ester; With potassium acetate; more than 3 stages;

Reference yield:

2-methylacetoacetic ester + ethyl acetate n-hexane + 3,4-difluoroaniline (3863-11-4) → ethyl 4,5-difluoro-1H-indole-2-carboxylate (194870-66-1)

Guidance literature:

With hydrogenchloride; potassium hydroxide; p-toluenesulfonic acid monohydrate; isopentyl nitrite; In ice-water; ethanol;

upstream raw materials:

3,4-difluoroaniline

2-acetylpropanoic acid ethyl ester

2-oxo-propionic acid ethyl ester

(3,4-difluorophenyl)phenylhydrazine hydrochloride