2-Bromo-4-(tert-butyl)benzoic acid

Base Information

• Chemical Name: 2-Bromo-4-(tert-butyl)benzoic acid
• CAS No.: 6332-96-3
• Molecular Formula: C11H13BrO2
• Molecular Weight: 257.127
• Hs Code.: 2916399090
• European Community (EC) Number: 807-235-5
• NSC Number: 38779
• DSSTox Substance ID: DTXSID80284740
• Wikidata: Q72512629
• Mol file: 6332-96-3.mol

Synonyms:2-Bromo-4-(tert-butyl)benzoic acid;6332-96-3;2-bromo-4-tert-butylbenzoic acid;2-bromo-4-tert-butyl-benzoic acid;NSC38779;SCHEMBL2346964;AMY7771;DTXSID80284740;4-tert-butyl-2-bromobenzoic acid;ZLTIYXKXOZKGDG-UHFFFAOYSA-N;2-Bromo-4-(tert-butyl)benzoicacid;BCP29993;MFCD11040238;NSC-38779;AKOS016005667;A9365;CS-0105339;2-Bromo-4-(1,1-dimethylethyl)-benzoic acid;4-tert-Butyl-2-bromobenzoic acid

Chemical Property of 2-Bromo-4-(tert-butyl)benzoic acid

Chemical Property:

• Vapor Pressure: 0.000255mmHg at 25°C
• Boiling Point: 310.6°Cat760mmHg
• PKA: 3.05±0.10(Predicted)
• Flash Point: 141.7°C
• PSA: 37.30000
• Density: 1.391g/cm³
• LogP: 3.44480
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 4.8
• 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:

97% ^*data from raw suppliers

2-Bromo-4-(tert-butyl)benzoicacid 97% ^*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(=O)O)Br

Technology Process of 2-Bromo-4-(tert-butyl)benzoic acid

There total 6 articles about 2-Bromo-4-(tert-butyl)benzoic 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: 100.0%

1-(2-bromo-4-(tert-butyl)phenyl)ethan-1-one (147438-85-5) → 2-bromo-4-(tert-butyl)benzoic acid (6332-96-3)

Guidance literature:

1-(2-bromo-4-(tert-butyl)phenyl)ethan-1-one; With sodium hydroxide; bromine; In 1,4-dioxane; water; at 0 - 20 ℃; for 3h;

With hydrogenchloride; In 1,4-dioxane; water;

Reference yield: 85.0%

2-bromo-4-(tert-butyl)benzaldehyde (246139-77-5) → 2-bromo-4-(tert-butyl)benzoic acid (6332-96-3)

Guidance literature:

With potassium permanganate; In acetone;

DOI:10.1016/S0040-4039(99)01289-7

Reference yield: 18.0%

4-(1,1-dimethylethyl)benzoic acid (98-73-7) → 2-bromo-4-(tert-butyl)benzoic acid (6332-96-3)

Guidance literature:

With [bis(acetoxy)iodo]benzene; tetrabutylammomium bromide; iodine; palladium diacetate; In dichloromethane; at 100 ℃; for 24h; Inert atmosphere; Sealed tube;

DOI:10.1039/c4ob01991a

upstream raw materials:

2-bromo-4-(tert-butyl)benzaldehyde

1-(2-bromo-4-(tert-butyl)phenyl)ethan-1-one

2-bromo-4-tert-butyl-1-methylbenzene

2-bromo-1-(bromomethyl)-4-(tert-butyl)benzene

Downstream raw materials:

2-bromo-4-tert-butyl-benzoic acid 4-methoxy-benzyl ester

4-tert-butyl-2-ethynyl-benzoic acid 4-methoxy-benzyl ester

4-tert-butyl-2-trimethylsilanylethynyl-benzoic acid 4-methoxy-benzyl ester

4-tert-butyl-2-(2-chloro-4-fluorophenoxy)benzoic acid