4-Tert-butyl-2-methylbenzoic acid

Base Information

• Chemical Name: 4-Tert-butyl-2-methylbenzoic acid
• CAS No.: 33691-85-9
• Molecular Formula: C12H16 O2
• Molecular Weight: 192.258
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID90474756
• Nikkaji Number: J855.113H
• Wikidata: Q82304879
• Mol file: 33691-85-9.mol

Synonyms:4-tert-butyl-2-methylbenzoic acid;33691-85-9;Benzoic acid, 4-(1,1-dimethylethyl)-2-methyl-;AE-562/43287023;SCHEMBL162565;DTXSID90474756;IBAQIFNSDBQOMU-UHFFFAOYSA-N;4-tert-Butyl-2-methyl-benzoic acid;AKOS005266573;EN300-623943;Z1201625407

Chemical Property of 4-Tert-butyl-2-methylbenzoic acid

Chemical Property:

• PSA: 37.30000
• LogP: 2.99070
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 215

Purity/Quality:

4-TERT-BUTYL-2-METHYLBENZOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)C(C)(C)C)C(=O)O

Technology Process of 4-Tert-butyl-2-methylbenzoic acid

There total 11 articles about 4-Tert-butyl-2-methylbenzoic 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: 20.0%

4-(1,1-dimethylethyl)benzoic acid (98-73-7) + methyl iodide (74-88-4) → 4-(tert-butyl)-2-methylbenzoic acid (33691-85-9)

Guidance literature:

4-(1,1-dimethylethyl)benzoic acid; With N,N,N,N,-tetramethylethylenediamine; sec.-butyllithium; In tetrahydrofuran; cyclohexane; at -92 ℃; for 1h;

methyl iodide; In tetrahydrofuran; cyclohexane; at -80 ℃; for 0.166667h;

Reference yield:

4-t-butyl-o-xylene (7397-06-0) → 4-(tert-butyl)-2-methylbenzoic acid (33691-85-9)

Guidance literature:

With air; cobalt catalyst; at 140 ℃;

DOI:10.1021/ie50551a035

Reference yield:

o-xylene (95-47-6) → 4-(tert-butyl)-2-methylbenzoic acid (33691-85-9)

Guidance literature:

Multi-step reaction with 2 steps

1: FeCl₃

2: aqueous pyridine; potassium permanganate

With pyridine; potassium permanganate; iron(III) chloride;

DOI:10.1021/ja01229a502

upstream raw materials:

4-t-butyl-o-xylene

1-(4-tert-butyl-2-methyl-phenyl)-ethanone

4-(1,1-dimethylethyl)benzoic acid

methyl iodide

Downstream raw materials:

5-(tert-butyl)-2-(difluoromethyl)benzoic acid

5-tert-butyl-2-(2-methyl-3-(4-methyl-6-(4-(morpholine-4-carbonyl)phenylamino)-5-oxo-4,5-dihydropyrazin-2-yl)phenyl)isoindolin-1-one

4-tert-butyl-2-((2-methyl-3-(4-methyl-6-(4-(morpholine-4-carbonyl)-phenylamino)-5-oxo-4,5-dihydropyrazin-2-yl)phenylamino)methyl)benzoic acid

ethyl 4-tert-butyl-2-((2-methyl-3-(4-methyl-6-(4-(morpholine-4-carbonyl)phenyl amino)-5-oxo-4,5-dihydropyrazin-2-yl)phenylamino)methyl)benzoate

Refernces

• 1、 -. "PYRIDINONES/PYRAZINONES, METHOD OF MAKING, AND METHOD OF USE THEREOF". Page/Page column 55-56. . Retrieved 2012/03/26.