3-Bromo-4-tert-butylbenzoic acid

Base Information

• Chemical Name: 3-Bromo-4-tert-butylbenzoic acid
• CAS No.: 38473-89-1
• Molecular Formula: C11H13BrO2
• Molecular Weight: 257.127
• Hs Code.: 2916399090
• NSC Number: 137162
• DSSTox Substance ID: DTXSID80300474
• Wikidata: Q72512626
• Mol file: 38473-89-1.mol

Synonyms:38473-89-1;3-bromo-4-tert-butylbenzoic acid;3-Bromo-4-(tert-butyl)benzoic acid;3-Bromo-4-tert-butyl-benzoic acid;3-Bromo-4-tert-butylbenzoicacid;Benzoic acid, 3-bromo-4-(1,1-dimethylethyl)-;3-Bromo-4-(tert-butyl)benzoicacid;NSC137162;SCHEMBL321533;3-Bromo-4-t-butylbenzoic acid;DTXSID80300474;4-tert-butyl-3-bromobenzoic acid;SHBYNNKZVBDWRW-UHFFFAOYSA-N;MFCD09260828;AKOS015841118;NSC-137162;AS-62065;A6518;CS-0239457;FT-0654033;EN300-213278;I11710;AE-562/43287104

Chemical Property of 3-Bromo-4-tert-butylbenzoic acid

Chemical Property:

• Vapor Pressure: 8.06E-05mmHg at 25°C
• Refractive Index: 1.554
• Boiling Point: 327.7 °C at 760 mmHg
• Flash Point: 152 °C
• PSA: 37.30000
• Density: 1.391g/cm³
• LogP: 3.44480
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 256.00989
• Heavy Atom Count: 14
• Complexity: 220

Purity/Quality:

98%min ^*data from raw suppliers

3-bromo-4-tert-butylbenzoicacid 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Bromo-4-tert-butylbenzoic acid

There total 2 articles about 3-Bromo-4-tert-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: 49.0%

4-(1,1-dimethylethyl)benzoic acid (98-73-7) → 3-bromo-4-(tert-butyl)benzoic acid (38473-89-1)

Guidance literature:

With bromine; nitric acid; silver nitrate; acetic acid;

Reference yield:

→ 3-bromo-4-(tert-butyl)benzoic acid (38473-89-1)

Guidance literature:

4-tert.-Butyl-benzoesaeure, Bromier. nach Shechter;

Reference yield: 89.0%

3-bromo-4-(tert-butyl)benzoic acid (38473-89-1) → 3-bromo-4-tert-butylbenzoic acid, tert-butyl ester (933066-14-9)

Guidance literature:

With N,N-dimethylformamide di-tert-butyl acetal; In toluene; at 110 ℃; for 48h; Heating / reflux;

upstream raw materials:

4-(1,1-dimethylethyl)benzoic acid

Downstream raw materials:

methyl 3-bromo-4-(tert-butyl)benzoate

3-bromo-4-(tert-butyl)aniline

2-tert-Butyl-5-methylphenol

4-tert-butyltoluene

Refernces

• 1、 -. "PHENYL-SULFAMOYL.BENZOYC ACIDS AS ERAP1 MODULATORS". Page/Page column 93; 317. . Retrieved 2020/11/23.
• 2、 -. "COMPOUNDS". Page/Page column 28-29. . Retrieved 2010/12/29.