2-(4-fluoro-1H-indol-3-yl)acetic Acid

Base Information

• Chemical Name: 2-(4-fluoro-1H-indol-3-yl)acetic Acid
• CAS No.: 89434-03-7
• Molecular Formula: C₁₀H₈FNO₂
• Molecular Weight: 193.177
• European Community (EC) Number: 877-377-0
• DSSTox Substance ID: DTXSID20431039
• Nikkaji Number: J687.705B
• Wikidata: Q72480158
• ChEMBL ID: CHEMBL85725
• Mol file: 89434-03-7.mol

Synonyms:89434-03-7;2-(4-fluoro-1H-indol-3-yl)acetic Acid;(4-Fluoro-1H-indol-3-yl)-acetic acid;4-FLUOROINDOLE-3-ACETIC ACID;4-Fluoro-3-indoleacetic acid;MFCD04972068;(4-FLUORO-1H-INDOL-3-YL)acetic acid;4-Fluoro-1H-indole-3-acetic acid;2-(4-Fluoro-1H-indol-3-yl)aceticacid;CHEMBL85725;SCHEMBL4206904;DTXSID20431039;BBL101524;STL555320;AKOS005258802;KS-9205;SY058696;Ethyl3-bromo-2,4,5-trifluorobenzoylacetate;CS-0141011;FT-0650980;2-(4-fluoranyl-1H-indol-3-yl)ethanoic acid;F-4780;EN300-1840402;A843195

Chemical Property of 2-(4-fluoro-1H-indol-3-yl)acetic Acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.666
• Boiling Point: 417.867 °C at 760 mmHg
• Flash Point: 206.519 °C
• PSA: 53.09000
• Density: 1.447 g/cm³
• LogP: 1.93410
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 193.05390666
• Heavy Atom Count: 14
• Complexity: 234

Purity/Quality:

98%min ^*data from raw suppliers

(4-Fluoro-1H-indol-3-yl)-aceticacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C(=C1)F)C(=CN2)CC(=O)O

Technology Process of 2-(4-fluoro-1H-indol-3-yl)acetic Acid

There total 14 articles about 2-(4-fluoro-1H-indol-3-yl)acetic Acid 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: 87.6%

4-fluoro-3-indoleacetonitrile (89434-04-8) → 4-fluoroindole-3-acetic acid (89434-03-7)

Guidance literature:

With sodium hydroxide; In methanol; for 2h; Heating;

DOI:10.1248/cpb.33.3696

Reference yield: 79.5%

1,3-diacetyl-4-fluoroindole → 4-fluoroindole-3-acetic acid (89434-03-7)

Guidance literature:

1,3-diacetyl-4-fluoroindole; With morpholine; sulfur; at 120 ℃; for 8h; Industrial scale;

With sodium hydroxide; In ethanol; for 4h; Reflux; Industrial scale;

Reference yield: 53.6%

4-fluoro-1-methoxycarbonyl-3-indoleacetonitrile (89434-05-9) → 4-fluoroindole-3-acetic acid (89434-03-7)

Guidance literature:

With sodium hydroxide; In methanol; for 2h; Heating;

DOI:10.1248/cpb.33.3696

upstream raw materials:

4-fluoro-3-indoleacetonitrile

4-fluoro-1-methoxycarbonyl-3-indoleacetonitrile

(4-fluoro-1H-indol-3-yl)acetic acid ethyl ester

4-fluoroindole

Refernces

• 1、 -. "A substituted indole -3 - acetic acid synthesis method (by machine translation)". Paragraph 0067-0069. . Retrieved 2017/05/02.
• 2、 -. "Use of indole-3-acetic acid derivatives in medicine". . . Retrieved 2008/06/13.