2-(4-Chlorophenyl)-2-methylpropanoic acid

Base Information

• Chemical Name: 2-(4-Chlorophenyl)-2-methylpropanoic acid
• CAS No.: 6258-30-6
• Molecular Formula: C10H11 Cl O2
• Molecular Weight: 198.649
• Hs Code.: 2916399090
• European Community (EC) Number: 228-392-0
• DSSTox Substance ID: DTXSID60978155
• Nikkaji Number: J211.482H
• Wikidata: Q82963491
• Mol file: 6258-30-6.mol

Synonyms:6258-30-6;2-(4-Chlorophenyl)-2-methylpropanoic acid;4-Chloro-alpha,alpha-dimethylphenylacetic acid;2-(4-Chlorophenyl)-2-methylpropionic acid;EINECS 228-392-0;MFCD00044814;2-(p-Chlorophenyl)-2-methylpropionic acid;4-CHLORO-a,a-DImethylpHENYLACETIC ACID;4-Chloro-.alpha.,.alpha.-dimethylphenylacetic acid;4-CHLORO-,-DIMETHYLPHENYLACETIC ACID;p-chlorophenylisobutyric acid;SCHEMBL697244;DTXSID60978155;AKOS005206943;2-(4-chlorophenyl)-2-methyl-propanoate;BS-28924;2-methyl-2-(4-chlorophenyl)propanoic acid;2-(4-chloro phenyl)-2-methylpropanoic acid;2-(4-chlorophenyl)-2-methyl propanoic acid;2-(4-chlorophenyl)-2-methyl propionic acid;2-(4-chlorophenyl)-2-methyl-propionic acid;4-Chlorophenyl-(2',2'-dimethyl)acetic acid;CS-0103686;FT-0605739;2-(4-Chlorophenyl)-2-methylpropanoic acid #;EN300-50543;4-Chloro-alpha,alpha-dimethylbenzeneacetic acid;F70043;A833860;4-Chloro- alpha , alpha -dimethylphenylacetic acid;Benzeneacetic acid, 4-chloro-.alpha.,.alpha.-dimethyl-;Z606339610;4-chloro-alpha,alpha-dimethylphenylacetic acid, AldrichCPR

Chemical Property of 2-(4-Chlorophenyl)-2-methylpropanoic acid

Chemical Property:

• Appearance/Colour: white fine powder
• Vapor Pressure: 0.0004mmHg at 25°C
• Melting Point: 122-127 °C
• Refractive Index: 1.5500 (estimate)
• Boiling Point: 303.8°C at 760 mmHg
• PKA: 4.26±0.10(Predicted)
• Flash Point: 137.5°C
• PSA: 37.30000
• Density: 1.1698 (rough estimate)
• LogP: 2.70220
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 198.0447573
• Heavy Atom Count: 13
• Complexity: 193

Purity/Quality:

99% ^*data from raw suppliers

4-Chloro-α,α-dimethylphenylaceticacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-41-37/38-22
• Safety Statements: 37/39-26-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C1=CC=C(C=C1)Cl)C(=O)O
• Uses: 4-Chloro-alpha,alpha-dimethylphenylacetic acid

Technology Process of 2-(4-Chlorophenyl)-2-methylpropanoic acid

There total 5 articles about 2-(4-Chlorophenyl)-2-methylpropanoic 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: 77.0%

2-(4-chlorophenyl)-2-methylpropanenitrile (30568-32-2) → 2-(4-chlorophenyl)-2-methylpropanoic acid (6258-30-6)

Guidance literature:

With sodium hydroxide; In water; diethylene glycol; for 18h; Reflux;

Reference yield:

3-(4-chlorophenyl)-3-methylbutan-2-one (16703-39-2) → 2-(4-chlorophenyl)-2-methylpropanoic acid (6258-30-6)

Guidance literature:

With sodium hydroxide; bromine;

DOI:10.1002/jps.2600530311

Reference yield:

2-(4-chlorophenyl)-3-methyl-2,3-butanediol (79-93-6) → 2-(4-chlorophenyl)-2-methylpropanoic acid (6258-30-6)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. H₂SO₄ / Heating

2: Br₂, aq. NaOH

With sodium hydroxide; sulfuric acid; bromine;

DOI:10.1002/jps.2600530311

upstream raw materials:

3-(4-chlorophenyl)-3-methylbutan-2-one

2-(4-chlorophenyl)-2-methylpropanenitrile

2-(4-chlorophenyl)-3-methyl-2,3-butanediol

Downstream raw materials:

2-(4-chloro-phenyl)-2-methyl-propionic acid cyclopentyl ester

2-(4-chlorophenyl)-2-methylpropanoyl Chloride

1-chloro-4-(1-isocyanato-1-methylethyl)benzene

N-2-adamantyl-2-(4-chlorophenyl)-2-methylpropanamide

Refernces

• 1、 -. "C-3 NOVEL TRITERPENONE WITH C-28 UREA DERIVATIVES AS HIV INHIBITORS". Page/Page column 35. . Retrieved 2017/05/02.
• 2、 -. "Pyridylthio-acylanilide herbicides". . . Retrieved 2008/06/13.