3-(4-Bromo-2-fluorophenyl)propanoic acid

Base Information

• Chemical Name: 3-(4-Bromo-2-fluorophenyl)propanoic acid
• CAS No.: 134057-95-7
• Molecular Formula: C9H8BrFO2
• Molecular Weight: 247.0610232
• Hs Code.: 2916399090
• European Community (EC) Number: 963-288-5
• DSSTox Substance ID: DTXSID30568123
• Wikidata: Q82454288
• Mol file: 134057-95-7.mol

Synonyms:3-(4-bromo-2-fluorophenyl)propanoic acid;134057-95-7;3-(4-BROMO-2-FLUORO-PHENYL)-PROPIONIC ACID;MFCD06823987;3-(4-Bromo-2-fluorophenyl)propanoicAcid;SCHEMBL2130941;DTXSID30568123;AKOS005264845;DS-17994;SY025547;CS-0060425;EN300-59251;F52876;A887966;Z405046664

Chemical Property of 3-(4-Bromo-2-fluorophenyl)propanoic acid

Chemical Property:

• Boiling Point: 331.5±27.0 °C(Predicted)
• PKA: 4.60±0.10(Predicted)
• PSA: 37.30000
• Density: 1.606±0.06 g/cm3(Predicted)
• LogP: 2.60540
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 245.96917
• Heavy Atom Count: 13
• Complexity: 187

Purity/Quality:

97% ^*data from raw suppliers

3-(4-Bromo-2-fluorophenyl)propanoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Br)F)CCC(=O)O

Technology Process of 3-(4-Bromo-2-fluorophenyl)propanoic acid

There total 5 articles about 3-(4-Bromo-2-fluorophenyl)propanoic 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-bromo-2-fluorophenyl)methyl]propanedioic acid → 3-(4-bromo-2-fluorophenyl)propanoic acid (134057-95-7)

Guidance literature:

In 1,4-dioxane; for 22h; Reflux;

DOI:10.1002/cmdc.201800053

Reference yield:

(4-bromo-2-fluorophenyl)methyl Methanesulfonate (942282-43-1) → 3-(4-bromo-2-fluorophenyl)propanoic acid (134057-95-7)

Guidance literature:

Multi-step reaction with 3 steps

1.1: sodium hydride / tetrahydrofuran / 0.5 h / -10 - 23 °C

1.2: Reflux

2.1: water; sodium hydroxide / ethanol / 2.5 h / Reflux

3.1: 1,4-dioxane / 22 h / Reflux

With water; sodium hydride; sodium hydroxide; In tetrahydrofuran; 1,4-dioxane; ethanol;

DOI:10.1002/cmdc.201800053

Reference yield:

diethyl [(4-Bromo-2-fluorophenyl)methyl]propanedioate → 3-(4-bromo-2-fluorophenyl)propanoic acid (134057-95-7)

Guidance literature:

Multi-step reaction with 2 steps

1: water; sodium hydroxide / ethanol / 2.5 h / Reflux

2: 1,4-dioxane / 22 h / Reflux

With water; sodium hydroxide; In 1,4-dioxane; ethanol;

DOI:10.1002/cmdc.201800053

upstream raw materials:

4-bromo-2-fluorobenzyl bromide

malonic acid dimethyl ester

(4-bromo-2-fluorophenyl)methyl Methanesulfonate

4-bromo-2-fluorobenzyl alcohol

Downstream raw materials:

6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-one

3-(4-Bromo-2-fluoro-phenyl)-propionaldehyde

3-(4-Bromo-2-fluoro-phenyl)-propan-1-ol