(S)-2-(4-Chlorophenyl)-3-methylbutanoic acid

Base Information

• Chemical Name: (S)-2-(4-Chlorophenyl)-3-methylbutanoic acid
• CAS No.: 55332-38-2
• Molecular Formula: C11H13ClO2
• Molecular Weight: 212.676
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID90357550
• Nikkaji Number: J254.263C
• Wikidata: Q72457120
• Mol file: 55332-38-2.mol

Synonyms:(S)-2-(4-Chlorophenyl)-3-methylbutanoic acid;55332-38-2;(2S)-2-(4-chlorophenyl)-3-methylbutanoic acid;(S)-2-(4-CHLORO-PHENYL)-3-METHYL-BUTYRIC ACID;MFCD04112625;S-Fenvalerate acid;(S)-2-(4-Chlorophenyl)-3-methylbutanoicacid;SCHEMBL1405698;DTXSID90357550;AKOS015841544;AKOS015890779;CS-W000549;(S)-2-(4-chlorophenyl)isovaleric acid;AC-30480;AS-39920;S-2-(4-chlorophenyl)-3-methylbutyric acid;(s)-2-(4-chlorophenyl)-3-methylbutyric acid;(S)-2-(p-chlorophenyl)-3-methylbutyric acid;EN300-1717613;A870217;Benzeneacetic acid, 4-chloro-a-(1-methylethyl)-, (aS)-

Chemical Property of (S)-2-(4-Chlorophenyl)-3-methylbutanoic acid

Chemical Property:

• Melting Point: 89-91 °C
• Boiling Point: 318.7 °C at 760 mmHg
• PKA: 4.13±0.10(Predicted)
• Flash Point: 146.5 °C
• PSA: 37.30000
• Density: 1.184 g/cm³
• LogP: 3.16420
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 212.0604073
• Heavy Atom Count: 14
• Complexity: 196

Purity/Quality:

99% ^*data from raw suppliers

(S)-2-(4-Chlorophenyl)-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)Cl)C(=O)O
• Isomeric SMILES: CC(C)[C@@H](C1=CC=C(C=C1)Cl)C(=O)O

Technology Process of (S)-2-(4-Chlorophenyl)-3-methylbutanoic acid

There total 38 articles about (S)-2-(4-Chlorophenyl)-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: 95.0%

(S)-2-(4-Chloro-phenyl)-3-methyl-butyric acid 2'-hydroxy-[1,1']binaphthalenyl-2-yl ester (124932-02-1,124991-30-6) → S-isopropyl-4-chlorophenylacetic acid (55332-38-2)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran; for 12h; Ambient temperature;

Reference yield: 91.0%

4-chlorophenylacetic Acid (1878-66-6) + isopropyl chloride (75-29-6) → 2-(4-chlorophenyl)-3-methylbutyric acid (2012-74-0,55291-27-5,55332-38-2,63640-09-5)

Guidance literature:

With potassium hydroxide; In 5,5-dimethyl-1,3-cyclohexadiene; water;

Reference yield: 75.0%

2-(4-Chlorophenyl)-3-methylbutyraldehyde (74408-48-3) → 2-(4-chlorophenyl)-3-methylbutyric acid (2012-74-0,55291-27-5,55332-38-2,63640-09-5)

Guidance literature:

With chromium(VI) oxide; sulfuric acid; In water; at 20 ℃; for 0.166667h;

upstream raw materials:

3-Methyl-2-(4'-chlorophenyl)-butyronitrile

(S)-3-(1-hydroxyethyl)pyridine

2-(4-Chlorphenyl)-3-methylbuttersaeureanhydrid

(R)-1-(4-pyridinyl)ethanol

Downstream raw materials:

2-(4-chlorophenyl)-3-methyl-(2SR)-butanoyl chloride

(R)-2-(4-chlorophenyl)-3-methylbutyric acid

(-)-CPA-(-)-PEA salt

(+)-CPA-(-)-PEA salt

Refernces

• 1、 Du, Xiaoyong,Xiao, Ye,Yang, Yuhong,Duan, Ya-Nan,Li, Fangfang,Hu, Qi,Chung, Lung Wa,Chen, Gen-Qiang,Zhang, Xumu. "Enantioselective Hydrogenation of Tetrasubstituted α,β-Unsaturated Carboxylic Acids Enabled by Cobalt(II) Catalysis: Scope and Mechanistic Insights". supporting information. p. 11384 - 11390. Retrieved 2021/04/09.
• 2、 Colombo, Renata,Ferreira, Tanare C. R.,Yariwake, Janete H.,Lanza, Marcos R. V.. "Screening of by-products of esfenvalerate in aqueous medium using SBSE probe desorption GC-IT-MS technique". . p. 1831 - 1837. Retrieved 2015/09/22.