4-Chloro-2,6-dimethylbenzoic acid

Base Information

• Chemical Name: 4-Chloro-2,6-dimethylbenzoic acid
• CAS No.: 35887-72-0
• Molecular Formula: C9H9ClO2
• Molecular Weight: 184.622
• Hs Code.: 2916399090
• European Community (EC) Number: 847-680-2
• DSSTox Substance ID: DTXSID30517252
• Wikidata: Q82379152
• Mol file: 35887-72-0.mol

Synonyms:4-CHLORO-2,6-DIMETHYLBENZOIC ACID;35887-72-0;4-Chloro-2,6-dimethylbenzoicacid;SCHEMBL597751;DTXSID30517252;ONVNRYJOMHDJER-UHFFFAOYSA-N;MFCD08456675;AKOS006290719;CS-0194785;EN300-155910;N12990;A856673;Z1198179496

Chemical Property of 4-Chloro-2,6-dimethylbenzoic acid

Chemical Property:

• Melting Point: 183 °C
• Boiling Point: 313.6±37.0 °C(Predicted)
• PKA: 3.29±0.37(Predicted)
• PSA: 37.30000
• Density: 1.260±0.06 g/cm3(Predicted)
• LogP: 2.65500
• Storage Temp.: 2-8°C
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 184.0291072
• Heavy Atom Count: 12
• Complexity: 169

Purity/Quality:

98% ^*data from raw suppliers

4-Chloro-2,6-dimethylbenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1C(=O)O)C)Cl

Technology Process of 4-Chloro-2,6-dimethylbenzoic acid

There total 7 articles about 4-Chloro-2,6-dimethylbenzoic 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: 89.0%

→ 4-chloro-2,6-dimethyl benzoic acid (35887-72-0)

Guidance literature:

Reference yield: 67.0%

di-tert-butyl peroxide (110-05-4) + 4-chloro-2-methylbenzoic acid (7499-07-2) → 4-chloro-2,6-dimethyl benzoic acid (35887-72-0)

Guidance literature:

With potassium acetate; palladium diacetate; at 80 ℃; for 24h; under 760.051 Torr;

Reference yield:

4-chloro-2,6-dimethylbenzoic acid methyl ester → 4-chloro-2,6-dimethyl benzoic acid (35887-72-0)

Guidance literature:

4-chloro-2,6-dimethylbenzoic acid methyl ester; With potassium hydroxide;

With hydrogenchloride;

upstream raw materials:

4-Chlor-2,6-dimethylbenzamid

1-(4-chloro-2,6-dimethylphenyl)ethanone

4-chloro-2,6-dimethylbenzonitrile

2-(4-chloro-2,6-dimethyl-phenyl)-6-methyl-pyran-4-one

Downstream raw materials:

2,6-dimethylbenzoic acid

C₃₅H₄₁ClF₃N₃O₂

4-Chlor-2,6-dimethylbenzoesaeure-trifluormethansulfonsaeure-anhydrid

4-Chlor-2,6-dimethylbenzoesaeure-methansulfonsaeure-anhydrid

Refernces

• 1、 Lv, Weiwei,Wen, Si,Liu, Jing,Cheng, Guolin. "Palladium-Catalyzed ortho-C-H Methylation of Benzoic Acids". . p. 9786 - 9791. Retrieved 2019/08/26.
• 2、 -. "Piperazine derivatives useful as CCR5 antagonists". Page column 46-47. . Retrieved 2010/02/05.