3-(4-Chlorophenyl)pentanedioic acid

Base Information

• Chemical Name: 3-(4-Chlorophenyl)pentanedioic acid
• CAS No.: 35271-74-0
• Molecular Formula: C11H11ClO4
• Molecular Weight: 242.659
• Hs Code.: 2917399090
• European Community (EC) Number: 252-477-1
• DSSTox Substance ID: DTXSID80188759
• Nikkaji Number: J260.565A
• Wikidata: Q72456962
• Mol file: 35271-74-0.mol

Synonyms:3-(4-chlorophenyl)pentanedioic acid;35271-74-0;3-(4-Chlorophenyl)glutaric acid;Pentanedioic acid, 3-(4-chlorophenyl)-;3-(4-Chlorophenyl) glutarate;C11H11ClO4;EINECS 252-477-1;3-(4-CHLOROPHENYL)-PENTANEDIOIC ACID;MFCD00190249;b-(4-Chlorophenyl) glutaric acid;Maybridge1_006241;Oprea1_702129;SCHEMBL391659;CS-WAA0108;3-(p-Chlorophenyl)glutaric acid;HMS559D15;DTXSID80188759;3-(4-chlorophenyl) glutaric acid;CCG-45938;STK664062;AKOS003368105;CS-W010273;AC-19667;DS-14367;SY001983;AM20060450;FT-0613656;EN300-93915;A822705;SR-01000635675-1;W-106683;Z1268153943

Chemical Property of 3-(4-Chlorophenyl)pentanedioic acid

Chemical Property:

• Appearance/Colour: White Solid
• Vapor Pressure: 6.29E-07mmHg at 25°C
• Melting Point: 164-166 °C
• Boiling Point: 394.4 °C at 760 mmHg
• PKA: 4.01±0.10(Predicted)
• Flash Point: 192.3 °C
• PSA: 74.60000
• Density: 1.396 g/cm³
• LogP: 2.37300
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Soluble in dimethyl sulfoxide. Slightly soluble in methanol.
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 242.0345865
• Heavy Atom Count: 16
• Complexity: 243

Purity/Quality:

99% , ^*data from raw suppliers

3-(4-Chlorophenyl)glutaricAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: R36/37/38:Irritating to eyes, respiratory system and skin.
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(CC(=O)O)CC(=O)O)Cl
• Uses: 3-(4-Chlorophenyl)glutaric Acid (cas# 35271-74-0) is a compound useful in organic synthesis. Baclofen Impurity 1

Technology Process of 3-(4-Chlorophenyl)pentanedioic acid

There total 11 articles about 3-(4-Chlorophenyl)pentanedioic 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: 95.8%

ethyl acetoacetate (141-97-9) + 4-chlorobenzaldehyde (104-88-1) → 3-(4-chlorophenyl)pentane-1,5-dioic acid (35271-74-0)

Guidance literature:

With potassium hydroxide; In ethanol; at 25 ℃; for 6h; Temperature; Solvent;

Reference yield: 90.0%

trimethyl 2-(4-chlorophenyl)propane-1,1,3-tricarboxylate (137310-14-6) → 3-(4-chlorophenyl)pentane-1,5-dioic acid (35271-74-0)

Guidance literature:

trimethyl 2-(4-chlorophenyl)propane-1,1,3-tricarboxylate; With water; sodium hydroxide; at 90 ℃; for 12h;

With hydrogenchloride; In water; at 100 ℃; for 12h; pH=0 - 1;

Reference yield: 86.4%

2-(4-chlorophenylmethylene)acetoacetic acid ethyl ester (19411-80-4) → 3-(4-chlorophenyl)pentane-1,5-dioic acid (35271-74-0)

Guidance literature:

With potassium hydroxide; at 85 - 90 ℃; for 2h;

upstream raw materials:

ethyl acetoacetate

4-chlorobenzaldehyde

diethyl 3-(4-chlorophenyl)glutarate

3,5-dimethyl-4-nitroisoxazole

Downstream raw materials:

diethyl 3-(4-chlorophenyl)glutarate

3-(4-chlorophenyl)glutaric anhydride

3-(4-chlorophenyl)-glutaric acid monoethyl ester

ethyl 6-chloro-3-(4-chlorophenyl)-5-oxohexanoate

Refernces

• 1、 -. "Preparation method for refining high-purity 3-(4-chlorobenzene) glutaric acid". Paragraph 0034-0081. . Retrieved 2019/01/14.
• 2、 -. "A balufen green industrial production method (by machine translation)". . . Retrieved 2017/05/02.