3-Ethyl-4-fluorobenzoic acid

Base Information

• Chemical Name: 3-Ethyl-4-fluorobenzoic acid
• CAS No.: 847862-92-4
• Molecular Formula: C₉H₉FO₂
• Molecular Weight: 168.168
• DSSTox Substance ID: DTXSID00464305
• Wikidata: Q82289584
• Mol file: 847862-92-4.mol

Synonyms:3-ethyl-4-fluorobenzoic acid;847862-92-4;Benzoic acid, 3-ethyl-4-fluoro-;3-ethyl-4-fluorobenzoicacid;4-fluoro-3-ethylbenzoic acid;SCHEMBL3684044;DTXSID00464305;3-ethyl-4-fluoranyl-benzoic acid;LUNPXEOUMUXBDU-UHFFFAOYSA-N;XIB86292;MFCD12024398;AKOS015917561;LS-11583;CS-0190913;FT-0657959;E90668;EN300-111957;A840920;Z1255492920

Chemical Property of 3-Ethyl-4-fluorobenzoic acid

Chemical Property:

• PSA: 37.30000
• LogP: 2.08630
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 168.05865769
• Heavy Atom Count: 12
• Complexity: 170

Purity/Quality:

98%Min ^*data from raw suppliers

3-Ethyl-4-fluorobenzoic acid 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC1=C(C=CC(=C1)C(=O)O)F

Technology Process of 3-Ethyl-4-fluorobenzoic acid

There total 3 articles about 3-Ethyl-4-fluorobenzoic 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: 57.0%

4-fluoro-3-methyl-benzoic acid (403-15-6) + methyl iodide (74-88-4) → 4-fluoro-3-ethylbenzoic acid (847862-92-4)

Guidance literature:

4-fluoro-3-methyl-benzoic acid; With 2,2,6,6-tetramethylpiperidinyl-lithium; In tetrahydrofuran; hexane; at -50 ℃; for 1h;

methyl iodide; In tetrahydrofuran; hexane; at -50 - 20 ℃;

DOI:10.1021/jo0483365

Reference yield:

4-Fluorobenzoic acid (456-22-4) + methyl iodide (74-88-4) → 4-fluoro-3-methyl-benzoic acid (403-15-6) + 4-fluoro-3-ethylbenzoic acid (847862-92-4)

Guidance literature:

4-Fluorobenzoic acid; With 2,2,6,6-tetramethylpiperidinyl-lithium; In tetrahydrofuran; hexane; at -50 ℃; for 2h;

methyl iodide; In tetrahydrofuran; hexane; at -50 - 20 ℃;

DOI:10.1021/jo0483365

Reference yield:

4-Fluorobenzoic acid (456-22-4) → 4-fluoro-3-ethylbenzoic acid (847862-92-4)

Guidance literature:

Multi-step reaction with 2 steps

1.1: lithium 2,2,6,6-tetramethylpiperidide / tetrahydrofuran; hexane / 4 h / -78 °C

1.2: 40 percent Spectr_. / tetrahydrofuran; hexane / -78 - 20 °C

2.1: lithium 2,2,6,6-tetramethylpiperidide / tetrahydrofuran; hexane / 1 h / -50 °C

2.2: 57 percent / tetrahydrofuran; hexane / -50 - 20 °C

With 2,2,6,6-tetramethylpiperidinyl-lithium; In tetrahydrofuran; hexane;

DOI:10.1021/jo0483365

upstream raw materials:

4-Fluorobenzoic acid

methyl iodide

4-fluoro-3-methyl-benzoic acid

Refernces