3,4-Dichlorophenylacetic acid

Base Information

• Chemical Name: 3,4-Dichlorophenylacetic acid
• CAS No.: 5807-30-7
• Molecular Formula: C8H6Cl2O2
• Molecular Weight: 205.04
• Hs Code.: 29163990
• European Community (EC) Number: 227-368-7
• NSC Number: 132186
• UNII: 713NZ1A32D
• DSSTox Substance ID: DTXSID70206794
• Nikkaji Number: J43.137K
• Wikidata: Q27449859
• ChEMBL ID: CHEMBL3116309
• Mol file: 5807-30-7.mol

Synonyms:3,4-Dichlorophenylacetic acid;5807-30-7;2-(3,4-dichlorophenyl)acetic acid;(3,4-dichlorophenyl)acetic acid;Benzeneacetic acid, 3,4-dichloro-;3,4-Dichlorobenzene acetic acid;MFCD00004333;2-(3,4-dichlorophenyl)ethanoic acid;CHEMBL3116309;713NZ1A32D;(3,4-dichloro-phenyl)-acetic acid;EINECS 227-368-7;NSC 132186;NSC-132186;3,4DichloroPhenylAceticAcid;3,4-DichlorophenylaceticAcid;3,4dichlorophenylacetic acid;SCHEMBL283587;UNII-713NZ1A32D;3,4-dichlorobenzeneacetic acid;3,4-dichlorophenyl acetic acid;3,4-dichlorophenyl-acetic acid;DTXSID70206794;(3,4-dichloro-phenyl) acetic acid;Benzeneacetic acid,?3,4-dichloro-;STR02969;BDBM50461996;NSC132186;STK428923;2-(3,4-dichlorophenyl) acetic acid;3,4-Dichlorophenylacetic acid, 98%;AKOS000112358;AC-2903;CS-W020073;NCGC00242250-01;SY003305;ACETIC ACID, (3,4-DICHLOROPHENYL)-;AM20060373;D1813;FT-0614257;EN300-19911;W-105414;Q27449859;Z104476066;05R

Chemical Property of 3,4-Dichlorophenylacetic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystalline powder
• Vapor Pressure: 7.9E-05mmHg at 25°C
• Melting Point: 89-91 °C(lit.)
• Refractive Index: 1.5490 (estimate)
• Boiling Point: 328 °C at 760 mmHg
• PKA: 3.99±0.10(Predicted)
• Flash Point: 152.1 °C
• PSA: 37.30000
• Density: 1.456 g/cm³
• LogP: 2.62050
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water.
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 203.9744848
• Heavy Atom Count: 12
• Complexity: 172

Purity/Quality:

99% ^*data from raw suppliers

3,4-Dichlorophenylacetic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1CC(=O)O)Cl)Cl
• Uses: It is used in the parallel solid phase synthesis of tetra substituted diethylenetriamines via selective amide alkylation and exhaustive reduction of N-acylated dipeptides.

Technology Process of 3,4-Dichlorophenylacetic acid

There total 10 articles about 3,4-Dichlorophenylacetic 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: 100.0%

3,4-dichloro-benzeneacetonitrile (3218-49-3) → 3,4-dichlorophenyl acetic acid (5807-30-7)

Guidance literature:

With sulfuric acid; for 20h; Heating;

DOI:10.1021/jm00161a019

Reference yield: 98.0%

diphenylmethylsilanecarboxylic acid (18414-58-9) + 3,4-dichlorobenzyl bromide (18880-04-1) → 3,4-dichlorophenyl acetic acid (5807-30-7)

Guidance literature:

With lithium trimethylsilanolate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; bis(dibenzylideneacetone)-palladium⁽⁰⁾; In 1,4-dioxane; at 80 ℃; for 16h; Glovebox;

DOI:10.1021/ol4003465

Reference yield:

carbon monoxide (201230-82-2) + 3,4-Dichlorophenylmethyl chloride (102-47-6) → 3,4-dichlorophenyl acetic acid (5807-30-7)

Guidance literature:

With water; palladium diacetate; at 110 ℃; for 4h; under 37503.8 Torr; Ionic liquid;

DOI:10.1016/j.mencom.2009.09.007

upstream raw materials:

3,4-dichloro-benzeneacetonitrile

2-diazo-1-(3,4-dichlorophenyl)ethan-1-one

3,4-dichlorobenzyl alcohol

3,4-dichlorobenzyl bromide

Downstream raw materials:

(3,4-dichloro-phenyl)-acetic acid-(3,4-dichloro-phenethylamide)

chloro-(3,4-dichloro-phenyl)-acetyl chloride

2-(3,4-dichlorophenyl)ethanol

1-[1,4]Diazepan-1-yl-2-(3,4-dichloro-phenyl)-ethanone

Refernces

• 1、 Friis, Stig D.,Andersen, Thomas L.,Skrydstrup, Troels. "Palladium-catalyzed synthesis of aromatic carboxylic acids with silacarboxylic acids". supporting information. p. 1378 - 1381. Retrieved 2013/04/24.
• 2、 -. "Novel polymorphs of azabicyclohexane". Page/Page column 9. . Retrieved 2008/06/13.