2,5-Ditert-butylbenzoic acid

Base Information

• Chemical Name: 2,5-Ditert-butylbenzoic acid
• CAS No.: 14034-95-8
• Molecular Formula: C15H22O2
• Molecular Weight: 234.338
• DSSTox Substance ID: DTXSID90429100
• Nikkaji Number: J1.231.262H
• Wikidata: Q82242010
• Mol file: 14034-95-8.mol

Synonyms:2,5-ditert-butylbenzoic acid;14034-95-8;2,5-di-tert-butylbenzoic acid;Benzoic acid, 2,5-bis(1,1-dimethylethyl)-;AE-562/43287031;SCHEMBL5873299;DTXSID90429100

Chemical Property of 2,5-Ditert-butylbenzoic acid

Chemical Property:

• PSA: 37.30000
• LogP: 3.97980
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 234.161979940
• Heavy Atom Count: 17
• Complexity: 280

Purity/Quality:

99.90% ^*data from raw suppliers

2,5-Di-tert-butylbenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,5-Ditert-butylbenzoic acid

There total 10 articles about 2,5-Ditert-butylbenzoic 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: 46.0%

tert-butylbenzene (253185-03-4,253185-04-5) + carbon dioxide (124-38-9,18923-20-1) → 2,5-di(tert-butyl)benzoic acid (14034-95-8) + 4-(1,1-dimethylethyl)benzoic acid (98-73-7)

Guidance literature:

With aluminium trichloride; aluminium; at 40 ℃; for 18h; under 42753.4 Torr;

DOI:10.1021/ja020787o

Reference yield: 24.0%

1,4-di-tert-butylbenzene (1012-72-2) + carbon dioxide (124-38-9,18923-20-1) → 2,5-di(tert-butyl)benzoic acid (14034-95-8)

Guidance literature:

1,4-di-tert-butylbenzene; With n-butyllithium; potassium tert-butylate; In cyclohexane; at 75 ℃; for 25h;

carbon dioxide;

DOI:10.1016/S0040-4039(99)02160-7

Reference yield:

methyl 2,5-di-tert-butylbenzoate (94572-99-3) → 2,5-di(tert-butyl)benzoic acid (14034-95-8)

Guidance literature:

With boron trifluoride diethyl etherate; acetic acid; at 25 ℃; for 15h;

DOI:10.1002/1099-0690(200111)2001:21<3985::AID-EJOC3985>3.0.CO;2-Y

upstream raw materials:

2-bromo-1,4-di-tert-butylbenzene

2,5-bis-tert-butylbenzaldehyde

1,4-di-tert-butylbenzene

chloroacetyl chloride

Downstream raw materials:

(2,5-Di-tert-butyl-phenyl)-methanol

2,5-di-tert-butylbenzyl chloride