2-(4-Fluorophenyl)-3-methylbutanoic acid

Base Information

• Chemical Name: 2-(4-Fluorophenyl)-3-methylbutanoic acid
• CAS No.: 51632-33-8
• Molecular Formula: C11H13FO2
• Molecular Weight: 196.22
• Hs Code.: 2916399090
• European Community (EC) Number: 872-039-9
• DSSTox Substance ID: DTXSID00866481
• Nikkaji Number: J1.208.346G
• Mol file: 51632-33-8.mol

Synonyms:2-(4-Fluorophenyl)-3-methylbutanoic acid;51632-33-8;2-(4-Fluorophenyl)-3-Methylbutyric acid;2-(4-Fluorophenyl)isovaleric acid;110311-45-0;SCHEMBL1421866;DTXSID00866481;YBQLHBYGMUXCEW-UHFFFAOYSA-N;CS-D1101;MFCD01310986;AKOS011681247;2-(4-Fluorophenyl)-3-methylbutanoicacid;2-(p-fluorophenyl)-3-methylbutyric acid;alpha-Isopropyl-4-fluorobenzeneacetic acid;NS-01940;2-(4-fluoro-phenyl)-3-methyl-butyric acid;FT-0696528;FT-0696563;rac. 2-(p-fluorophenyl)-3-methylbutyric acid;EN300-105520;A857496;Z982130246

Chemical Property of 2-(4-Fluorophenyl)-3-methylbutanoic acid

Chemical Property:

• Boiling Point: 283.871 °C at 760 mmHg
• Flash Point: 125.481 °C
• PSA: 37.30000
• Density: 1.143 g/cm³
• LogP: 2.64990
• 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: 196.08995782
• Heavy Atom Count: 14
• Complexity: 196

Purity/Quality:

98%Min ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(4-Fluorophenyl)-3-methylbutanoic acid

There total 2 articles about 2-(4-Fluorophenyl)-3-methylbutanoic 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%

2-iodo-propane (75-30-9) + p-Fluorophenylacetic acid (405-50-5) → (+/-)-2-(4-fluorophenyl)-3-methylbutanoic acid (51632-33-8)

Guidance literature:

p-Fluorophenylacetic acid; With n-butyllithium; In tetrahydrofuran; at 0 ℃; for 1.5h; Inert atmosphere;

2-iodo-propane; In tetrahydrofuran; for 0.25h; Inert atmosphere;

DOI:10.15227/orgsyn.094.0001

Reference yield:

→ (+/-)-2-(4-fluorophenyl)-3-methylbutanoic acid (51632-33-8)

Guidance literature:

entspr. Cyanid, H2O, H2SO4;

Reference yield: 79.0%

(+/-)-2-(4-fluorophenyl)-3-methylbutanoic acid (51632-33-8) → 2-(4-fluorophenyl)-3-methyl-butyryl chloride (51631-55-1)

Guidance literature:

With thionyl chloride; at 90 ℃; for 1h; Inert atmosphere;

DOI:10.15227/orgsyn.094.0001

upstream raw materials:

2-iodo-propane

p-Fluorophenylacetic acid

Downstream raw materials:

6-fluoro-1-isopropyl-3,4-dihydro-1H-naphthalen-2-one

2-(4-fluorophenyl)-3-methyl-butyryl chloride

Refernces

• 1、 -. "Process for preparing phenyl-acetic acid esters". . . Retrieved 2008/06/13.