Benzoic acid, 2-[4-(1,1-dimethylethyl)benzoyl]-

Base Information

• Chemical Name: Benzoic acid, 2-[4-(1,1-dimethylethyl)benzoyl]-
• CAS No.: 146-81-6
• Molecular Formula: C18H18 O3
• Molecular Weight: 282.339
• Hs Code.: 2918300090
• European Community (EC) Number: 205-680-4
• UNII: CR4TB3CHW3
• DSSTox Substance ID: DTXSID1059731
• Nikkaji Number: J22.397B
• Wikidata: Q81988943
• Mol file: 146-81-6.mol

Synonyms:2-(4-tert-butylbenzoyl)benzoic acid;146-81-6;Benzoic acid, 2-[4-(1,1-dimethylethyl)benzoyl]-;CR4TB3CHW3;2-[4-(1,1-dimethylethyl)benzoyl]benzoic acid;2-(4-(1,1-Dimethylethyl)benzoyl)benzoic acid;Benzoic acid, 2-(4-(1,1-dimethylethyl)benzoyl)-;EINECS 205-680-4;2-(4-tert-Butyl-benzoyl)-benzoic acid;UNII-CR4TB3CHW3;DTXSID1059731;SCHEMBL11176158;AKOS009144669

Chemical Property of Benzoic acid, 2-[4-(1,1-dimethylethyl)benzoyl]-

Chemical Property:

• Vapor Pressure: 2.32E-09mmHg at 25°C
• Boiling Point: 462.7°Cat760mmHg
• Flash Point: 247.8°C
• PSA: 54.37000
• Density: 1.144g/cm³
• LogP: 3.91330
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 282.125594432
• Heavy Atom Count: 21
• Complexity: 386

Purity/Quality:

98%min ^*data from raw 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(=O)C2=CC=CC=C2C(=O)O

Technology Process of Benzoic acid, 2-[4-(1,1-dimethylethyl)benzoyl]-

There total 3 articles about Benzoic acid, 2-[4-(1,1-dimethylethyl)benzoyl]- 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: 92.0%

phthalic anhydride (85-44-9) + tert-butylbenzene (253185-03-4,253185-04-5) → 2-( 4'-tert-butylbenzoyl)benzoic acid (146-81-6)

Guidance literature:

With aluminum (III) chloride; In chlorobenzene; at 20 - 40 ℃; for 4h;

Reference yield:

phthalic anhydride (85-44-9) + 4-tert-butylmagnesium bromide (63488-10-8) → 2-( 4'-tert-butylbenzoyl)benzoic acid (146-81-6)

Guidance literature:

In tetrahydrofuran; at 0 - 20 ℃; for 3h;

DOI:10.1039/d1cc04826k

Reference yield:

→ 2-( 4'-tert-butylbenzoyl)benzoic acid (146-81-6)

Guidance literature:

tert.-Butylbenzol, Phthalsaeureanhydrid, AlCl3, Chlorbenzol;

upstream raw materials:

phthalic anhydride

tert-butylbenzene

4-tert-butylmagnesium bromide

Downstream raw materials:

2-(4-tert-butyl-benzoyl)-benzoic acid methyl ester

2-(2-amino-4-tert-butyl-benzoyl)-benzoic acid

2-tert-butylanthraquinine

2-(4-tert-butyl-2-nitro-benzoyl)-benzoic acid

Refernces

• 1、 Wei, Hao-Zhao,Wei, Yin,Shi, Min. "Construction of an isoquinolinone framework from carboxylic-ester-directed umpolung ring opening of methylenecyclopropanes". supporting information. p. 11201 - 11204. Retrieved 2021/11/09.
• 2、 Hameed, Alhamzah Dh.,Ovais, Syed,Yaseen, Raed,Rathore, Pooja,Samim, Mohammed,Singh, Surender,Sharma, Kalicharan,Akhtar, Mymona,Javed, Kalim. "Synthesis and Biological Evaluation of New Phthalazinone Derivatives as Anti-Inflammatory and Anti-Proliferative Agents". . p. 150 - 159. Retrieved 2016/02/09.