4-Fluoro-3-propylbenzoic acid

Base Information

• Chemical Name: 4-Fluoro-3-propylbenzoic acid
• CAS No.: 445018-80-4
• Molecular Formula: C10H11FO2
• Molecular Weight: 182.1915432
• DSSTox Substance ID: DTXSID60471656
• Wikidata: Q72476658
• Mol file: 445018-80-4.mol

Synonyms:4-Fluoro-3-propylbenzoic acid;445018-80-4;4-Fluoro-3-propylbenzoicacid;DTXSID60471656;AKOS015998730;DS-1860;CS-0152422;FT-0687408;A854944

Chemical Property of 4-Fluoro-3-propylbenzoic acid

Chemical Property:

• Boiling Point: 293℃
• Flash Point: 131℃
• PSA: 37.30000
• Density: 1.171
• LogP: 2.47640
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 182.07430775
• Heavy Atom Count: 13
• Complexity: 182

Purity/Quality:

97% ^*data from raw suppliers

4-Fluoro-3-propylbenzoicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCC1=C(C=CC(=C1)C(=O)O)F

Technology Process of 4-Fluoro-3-propylbenzoic acid

There total 3 articles about 4-Fluoro-3-propylbenzoic 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:

methyl 3-bromo-4-fluorobenzoate (82702-31-6) → 4-fluoro-3-propyl-benzoic acid (445018-80-4)

Guidance literature:

Multi-step reaction with 3 steps

1: 1.46 g / Pd(PPh₃)4 / dimethylformamide / 40 h / 85 °C

2: H₂ / 10percent Pd/C / ethanol / 16 h / atmospheric pressure

3: 648 mg / aq. KOH / tetrahydrofuran; methanol

With potassium hydroxide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; hydrogen; 10percent Pd/C; In tetrahydrofuran; methanol; ethanol; N,N-dimethyl-formamide;

DOI:10.1021/jm010579r

Reference yield:

methyl 3-allyl-4-fluorobenzoate (272130-66-2) → 4-fluoro-3-propyl-benzoic acid (445018-80-4)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂ / 10percent Pd/C / ethanol / 16 h / atmospheric pressure

2: 648 mg / aq. KOH / tetrahydrofuran; methanol

With potassium hydroxide; hydrogen; 10percent Pd/C; In tetrahydrofuran; methanol; ethanol;

DOI:10.1021/jm010579r

Reference yield:

4-fluoro-3-propyl-benzoic acid methyl ester → 4-fluoro-3-propyl-benzoic acid (445018-80-4)

Guidance literature:

With potassium hydroxide; In tetrahydrofuran; methanol;

DOI:10.1021/jm010579r

upstream raw materials:

methyl 3-bromo-4-fluorobenzoate

methyl 3-allyl-4-fluorobenzoate

Downstream raw materials:

N-[3-propyl-4-fluorobenzoyl]-D-serine methyl ester

(R)-2-(3-propyl-4-fluorophenyl)-4,5-dihydrooxazole-4-carboxylic acid methyl ester

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