2,6-Dimethyl-4-fluorobenzoic acid

Base Information

• Chemical Name: 2,6-Dimethyl-4-fluorobenzoic acid
• CAS No.: 16633-50-4
• Molecular Formula: C9H9FO2
• Molecular Weight: 168.168
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID80429093
• Wikidata: Q72470496
• Mol file: 16633-50-4.mol

Synonyms:2,6-DIMETHYL-4-FLUOROBENZOIC ACID;16633-50-4;4-fluoro-2,6-dimethylbenzoic acid;2,6-dimethyl-4-fluorobenzoicacid;BENZOIC ACID,4-FLUORO-2,6-DIMETHYL;AE-562/43286943;SCHEMBL421459;DTXSID80429093;4-Fluoro-2,6-dimethyl benzoic acid;4-Fluoro-2,6-dimethyl-benzoic acid;CL8014;MFCD06208279;AKOS006344016;AM83989;FS-2681;Benzoic acid, 4-fluoro-2,6-dimethyl-;CS-0110464;FT-0651153;EN300-90232;Z1201623400

Chemical Property of 2,6-Dimethyl-4-fluorobenzoic acid

Chemical Property:

• Vapor Pressure: 0.002mmHg at 25°C
• Refractive Index: 1.53
• Boiling Point: 278.36 °C at 760 mmHg
• PKA: 3.53±0.37(Predicted)
• Flash Point: 122.148 °C
• PSA: 37.30000
• Density: 1.212 g/cm³
• LogP: 2.14070
• Storage Temp.: Sealed in dry,Room Temperature
• Sensitive.: Air Sensitive
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 168.05865769
• Heavy Atom Count: 12
• Complexity: 169

Purity/Quality:

99% ^*data from raw suppliers

2,6-Dimethyl-4-fluorobenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,6-Dimethyl-4-fluorobenzoic acid

There total 12 articles about 2,6-Dimethyl-4-fluorobenzoic 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: 95.68%

carbon dioxide (124-38-9,18923-20-1) + 2‐bromo‐5‐fluoro‐1,3‐dimethylbenzene (14659-58-6) → 4-fluoro-2,6-dimethyl benzoic acid (16633-50-4)

Guidance literature:

2‐bromo‐5‐fluoro‐1,3‐dimethylbenzene; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 1h; Inert atmosphere;

carbon dioxide; In tetrahydrofuran; hexane; at -78 - 20 ℃;

DOI:10.1055/a-1384-0159

Reference yield: 75.0%

di-tert-butyl peroxide (110-05-4) + 4-fluoro-2-methylbenzoic acid (321-21-1) → 4-fluoro-2,6-dimethyl benzoic acid (16633-50-4)

Guidance literature:

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

Reference yield: 31.0%

methyl 4‐fluoro‐2,6‐dimethylbenzoate (14659-60-0) → 4-fluoro-2,6-dimethyl benzoic acid (16633-50-4)

Guidance literature:

With potassium hydroxide; water; In methanol; dichlorobenzene, 1,2-;

upstream raw materials:

4-Fluoro-2,6-dimethylbenzamide

3,5-dimethyl-4-nitrobenzoic acid

2,6-dimethyl-4-fluoro-1-nitro-benzene

3,5-dimethyl-4-nitroaniline

Downstream raw materials:

4-fluoro-2,6-dimethyl-N-(quinolin-8-yl)benzamide

methyl 4‐fluoro‐2,6‐dimethylbenzoate

4-fluoro-2,6-dimethylbenzoyl chloride

Refernces

• 1、 White, Alexander R.,Wang, Leifeng,Nicewicz, David A.. "Synthesis and Characterization of Acridinium Dyes for Photoredox Catalysis". supporting information. p. 827 - 832. Retrieved 2019/04/25.
• 2、 Lv, Weiwei,Wen, Si,Liu, Jing,Cheng, Guolin. "Palladium-Catalyzed ortho-C-H Methylation of Benzoic Acids". . p. 9786 - 9791. Retrieved 2019/08/26.