4-fluoro-1H-indole-7-carboxylic Acid

Base Information

• Chemical Name: 4-fluoro-1H-indole-7-carboxylic Acid
• CAS No.: 313337-34-7
• Molecular Formula: C9H6FNO2
• Molecular Weight: 179.151
• Hs Code.: 2933998090
• DSSTox Substance ID: DTXSID10468859
• Nikkaji Number: J2.345.489K
• Mol file: 313337-34-7.mol

Synonyms:4-fluoro-1H-indole-7-carboxylic Acid;313337-34-7;4-fluoro-7-carboxyindole;SCHEMBL5187097;4-Fluoro-7-indolecarboxylic acid;DTXSID10468859;GDLCLHCOKQFBPI-UHFFFAOYSA-N;MFCD11845609;4-fluoro-1H-indol-7-carboxylic acid;4-fluoro-1H-indole-7-carboxylicAcid;AKOS016008671;SB15242;DS-17207;CS-0043683;C74605

Chemical Property of 4-fluoro-1H-indole-7-carboxylic Acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 421.442oC at 760 mmHg
• Flash Point: 208.681oC
• PSA: 53.09000
• Density: 1.51g/cm3
• LogP: 2.00520
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 179.03825660
• Heavy Atom Count: 13
• Complexity: 222

Purity/Quality:

97% ^*data from raw suppliers

4-fluoro-1H-indole-7-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C2C=CNC2=C1C(=O)O)F

Technology Process of 4-fluoro-1H-indole-7-carboxylic Acid

There total 5 articles about 4-fluoro-1H-indole-7-carboxylic 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: 100.0%

4-fluoro-1H-indole-7-carbonitrile (313337-33-6) → 4-fluoroindole-7-carboxylic acid (313337-34-7)

Guidance literature:

With potassium hydroxide; In ethanol; water;

Reference yield: 80.0%

carbon dioxide (124-38-9,18923-20-1) + 7-bromo-4-fluoro-1H-indole (292636-09-0) → 4-fluoroindole-7-carboxylic acid (313337-34-7)

Guidance literature:

7-bromo-4-fluoro-1H-indole; With n-butyllithium; In tetrahydrofuran; at -78 - 5 ℃; for 0.5h;

carbon dioxide; In tetrahydrofuran; at -78 - 20 ℃; for 0.25h;

Reference yield:

2-bromo-5-fluoronitrobenzene (446-09-3) → 4-fluoroindole-7-carboxylic acid (313337-34-7)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 52 percent / tetrahydrofuran / 1.5 h / -40 °C

2.1: BuLi / hexane; tetrahydrofuran / -75 °C

2.2: 67 percent / hexane; tetrahydrofuran / cooling

With n-butyllithium; In tetrahydrofuran; hexane;

DOI:10.1002/ejoc.200600118

upstream raw materials:

carbon dioxide

7-bromo-4-fluoro-1H-indole

2-bromo-5-fluoronitrobenzene

1-Bromo-4-fluorobenzene

Downstream raw materials:

3-[2-(4-benzoyl-piperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxylic acid methylamide

C₂₃H₂₀FN₃O₅

C₂₂H₁₈FN₃O₅

methyl 4-fluoro-1H-indole-7-carboxylate