(αS)-4-Chloro-α-(1-methylethyl)benzeneacetic acid

S-2-(4-chlorophenyl)-3-methylbutanoic acid can be used with racemic 2-(4-chlorophenyl)-3-methylbutanoic acid (butyric acid for short) with α-methylbenzylamine It is obtained by resolution, but it is generally prepared by the superior crystallization separation method in industry. The process is as follows. Firstly, 2-(4-chlorophenyl)-3-methylbutyric acid was crystallized and purified with petroleum ether to make its content above 98%, then the butyric acid was added to the reaction kettle, and alcohol-water solution and diethyl were added. The amine is stirred, heated to a certain temperature, kept for a certain period of time, cooled and crystallized to obtain racemic butyric acid diethylamine salt, then butyric acid, diethylamine and water are sequentially added to a reactor, stirred and heated to a certain temperature, Keep warm, then cool, add a certain amount of R-(-)-butyrate and racemic butyrate to the reaction kettle, continue to heat to dissolve, keep it for a certain time, then cool to a certain temperature, add R-(-) -Butyrate seed crystals are slowly cooled and naturally crystallized to obtain R-(-)-butyrate crystals and filter, the filtered mother liquor is re-pumped into the reaction kettle, and the equivalent amount of R-(-)-butyrate is added The racemic butyrate and S-(+)-butyrate, stir and heat to a certain temperature, keep it for a certain time, then cool to a certain temperature, add a small amount of S-(+)-butyrate seed crystals, and cool slowly , Natural crystallization, S-(+)-butyrate crystals are obtained, the filtrate is used alternately, and the above steps are used for superior crystallization to obtain R-(-)-butyrate and S-(+)-butyrate respectively. Put the S-(+)-butyrate and toluene 15% HCl in the reaction kettle, stir and heat up, keep warm, control a certain pH value, stand still for layering, wash the toluene layer with water, and then detoluene to obtain S-2-( 4-chlorophenyl)-3-methylbutanoic acid.

S-2-(4-chlorophenyl)-3-methylbutyric acid is an important intermediate of S-fenvalerate (also known as S, S-fenvalerate, esfenvalerate).

Molecular Weight:212.67
XLogP3:3.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:212.0604073
Monoisotopic Mass:212.0604073
Topological Polar Surface Area:37.3
Heavy Atom Count:14
Complexity:196
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes