4-Chlorophenylacetic acid

Base Information

• Chemical Name: 4-Chlorophenylacetic acid
• CAS No.: 1878-66-6
• Molecular Formula: C8H7ClO2
• Molecular Weight: 170.595
• Hs Code.: 29163900
• European Community (EC) Number: 217-521-6
• NSC Number: 14285
• UNII: LLQ6PU28WR
• DSSTox Substance ID: DTXSID7062031
• Nikkaji Number: J7.798D
• Wikidata: Q27104143
• Metabolomics Workbench ID: 52014
• Mol file: 1878-66-6.mol

Synonyms:4-chlorophenylacetate;4-chlorophenylacetic acid;4-chlorophenylacetic acid, potassium salt;4-chlorophenylacetic acid, sodium salt

Chemical Property of 4-Chlorophenylacetic acid

Chemical Property:

• Appearance/Colour: white to cream colored powder
• Vapor Pressure: 0.000751mmHg at 25°C
• Melting Point: 102-105 °C(lit.)
• Refractive Index: 1.5660 (estimate)
• Boiling Point: 294.1 °C at 760 mmHg
• PKA: 4.19(at 25℃)
• Flash Point: 131.7 °C
• PSA: 37.30000
• Density: 1.324 g/cm³
• LogP: 1.96710
• Storage Temp.: Store below +30°C.
• Solubility.: ethanol: soluble100mg/mL, clear, faintly yellow
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 170.0134572
• Heavy Atom Count: 11
• Complexity: 139

Purity/Quality:

99% ^*data from raw suppliers

4-Chlorophenylacetic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 20/21-36/37/38
• Safety Statements: 36/37-24/25-36-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1CC(=O)O)Cl
• Uses: 4-Chlorophenylacetic Acid is a chlorinated phenyl acetic acid that is an antitumor differentiation inducer and may be an effective therapeutic agent in neuroblastoma therapy. 4-Chlorophenylacetic Acid shows plant growth-regulating activity. 4-Chlorophenylacetic Acid is a chlorinated phenyl acetic acid that is an antitumor differentiation inducer and may be an effective therapeutic agent in neuroblastoma therapy. 4-Chlorophenylacetic Acid shows plant growth-regulating activity. 4-Chlorophenylacetic acid was used to study the mechanism of aerobic degradation of 1,1-dichloro-2,2-bis(4-chlorophenyl)ethane by Ralstonia eutropha A5.

Technology Process of 4-Chlorophenylacetic acid

There total 81 articles about 4-Chlorophenylacetic 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: 98.0%

4-chloro-benzeneacetic acid, ethyl ester (14062-24-9) → 4-chlorophenylacetic Acid (1878-66-6)

Guidance literature:

With water; sodium hydroxide; In 1,4-dioxane; at 60 ℃; for 2h; pH=10 - 14;

Reference yield: 95.0%

4-Methoxybenzyl 2-(4-chlorophenyl)acetate (1575722-27-8) → 4-chlorophenylacetic Acid (1878-66-6)

Guidance literature:

With proton-exchanged montmorillonite; In dichloromethane; at 20 ℃;

DOI:10.1016/j.tet.2014.01.064

Reference yield: 93.6%

1-Chloro-4-(chloromethyl)benzene (104-83-6) + butan-1-ol (71-36-3) → 4-chlorophenylacetic Acid (1878-66-6)

Guidance literature:

butan-1-ol; With cobalt(II) sulfate; at 80 ℃; for 4h; under 3750.38 Torr; Autoclave;

1-Chloro-4-(chloromethyl)benzene; With sodium hydroxide; In water; at 80 ℃; for 24h; under 3750.38 Torr; Concentration; Pressure; Temperature; Autoclave;

upstream raw materials:

phenylacetic acid

4-nitrobenzeneacetic acid

4-aminophenylacetic acid

(Z/E)-4-(4-chlorobenzylidene)-2-phenyl-1,3-oxazol-5(4H)-one

Downstream raw materials:

3-(4-chlorobenzylidene)-2-benzofuran-1(3H)-one

8-(4-chloro-benzyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione

1-(4-chlorophenyl)propan-2-one

2-dimethylaminoethyl 4-chlorophenylacetate

Refernces

• 1、 Prakash,Kaur,Batra,Rani,Singh,Moriarty. "α-thiocyanation of carbonyl and β-dicarbonyl compounds using (dichloroiodo)benzene-lead(II) thiocyanate". . p. 2019 - 2023. Retrieved 2001.
• 2、 Iwasawa, Nobuharu,Jin, Yushu,Toriumi, Naoyuki. "Visible-Light-Enabled Carboxylation of Benzyl Alcohol Derivatives with CO2 Using a Palladium/Iridium Dual Catalyst". . . Retrieved 2021/12/14.
• 3、 Fapojuwo, Dele Peter,Maqunga, Nomathamsanqa Prudence,Meijboom, Reinout,Mogudi, Batsile M.,Molokoane, Pule Petrus,Onisuru, Oluwatayo Racheal,Oseghale, Charles O.. "Alkali-modified heterogeneous Pd-catalyzed synthesis of acids, amides and esters from aryl halides using formic acid as the CO precursor". . p. 26937 - 26948. Retrieved 2021/08/17.