3-(4-Fluorophenyl)butanoic acid

Base Information

• Chemical Name: 3-(4-Fluorophenyl)butanoic acid
• CAS No.: 15954-41-3
• Molecular Formula: C₁₀H₁₁FO₂
• Molecular Weight: 182.195
• European Community (EC) Number: 821-597-1
• NSC Number: 157482
• DSSTox Substance ID: DTXSID20303242
• Mol file: 15954-41-3.mol

Synonyms:3-(4-fluorophenyl)butanoic acid;15954-41-3;Benzenepropanoic acid, 4-fluoro-beta-methyl-;NSC157482;3-(4-fluorophenyl)butanoicacid;SCHEMBL3885400;3-(4-fluorophenyl)butyric acid;DTXSID20303242;RGWUPQHXIQNHFN-UHFFFAOYSA-N;MFCD00020504;AKOS009219895;NSC-157482;NS-01603;CS-0250710;FT-0695407;FT-0695419;EN300-51984;A810109;Z352782250

Chemical Property of 3-(4-Fluorophenyl)butanoic acid

Chemical Property:

• Vapor Pressure: 0.00257mmHg at 25°C
• Melting Point: 63 - 66 °C
• Boiling Point: 274.7°Cat760mmHg
• Flash Point: 120°C
• PSA: 37.30000
• Density: 1.176g/cm³
• LogP: 2.40390
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 182.07430775
• Heavy Atom Count: 13
• Complexity: 174

Purity/Quality:

97% ^*data from raw suppliers

3-(4-fluorophenyl)butanoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(4-Fluorophenyl)butanoic acid

There total 12 articles about 3-(4-Fluorophenyl)butanoic 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: 99.0%

carbon monoxide (201230-82-2) + C10H11F → 3-(4-fluorophenyl)-butyric acid (941714-00-7,15954-41-3)

Guidance literature:

With sulfuric acid; α,α′-bis(2-pyridyl(tert-butyl)phosphino)-o-xylene; water; palladium(II) acetylacetonate; acetic acid; at 20 - 100 ℃; for 20h; under 30003 Torr; Inert atmosphere; Autoclave;

DOI:10.1002/anie.201908451

Reference yield: 90.0%

formic acid (64-18-6) + 2-(4-fluorophenyl)-1-propene (350-40-3) → 3-(4-fluorophenyl)-butyric acid (941714-00-7,15954-41-3)

Guidance literature:

With palladium diacetate; acetic anhydride; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In toluene; at 70 ℃; for 24h; regioselective reaction; Inert atmosphere; Sealed tube;

DOI:10.1039/c5ob01180a

Reference yield: 88.0%

methyl 3-(4-fluorophenyl)butanoate (24254-64-6) → 3-(4-fluorophenyl)-butyric acid (941714-00-7,15954-41-3)

Guidance literature:

With potassium hydroxide; In ethanol; water; at 0 - 20 ℃; for 1h;

DOI:10.1016/j.ejmech.2018.11.050

upstream raw materials:

4-fluoro-β-methylbenzenepropanoic acid ethyl ester

1-(4-fluorophenyl)ethanone

(E)-3-(4-fluorophenyl)-2-butenoic acid ethyl ester

3-(4-fluorophenyl)-2-butenoic acid ethyl ester

Downstream raw materials:

N-[cyclopropyl(4-methoxyphenyl)methyl]-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)butanamide

C₆H₆N₂O*C₁₀H₁₁FO₂

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