1077-58-3

Basic information

• Product Name: 4-tert-Butylbenzoic acid
• Synonyms: 2-tert-butylbenzoic acid;Benzoic acid, 2-(1,1-diMethylethyl)-
• CAS NO: 1077-58-3
• Molecular Formula: C₁₁H₁₄O₂
• Molecular Weight: 178.23
• EINECS: 215-299-5
• Product Categories: Carboxylic Acids;Phenyls & Phenyl-Het;Carboxylic Acids;Phenyls & Phenyl-Het
• Mol File: 1077-58-3.mol
• Article Data: 10

Chemical Properties

• Melting Point: 74.55°C
• Boiling Point: 304.71°C (estimate)
• Flash Point: 135.1°C
• Appearance: /
• Density: 1.0435 (estimate)
• Vapor Pressure: 0.00146mmHg at 25°C
• Refractive Index: 1.5201 (estimate)
• Storage Temp.: -20°C Freezer, Under inert atmosphere
• Solubility: Chloroform (Slightly)
• PKA: 3.54(at 25℃)
• CAS DataBase Reference: 4-tert-Butylbenzoic acid(CAS DataBase Reference)
• NIST Chemistry Reference: 4-tert-Butylbenzoic acid(1077-58-3)
• EPA Substance Registry System: 4-tert-Butylbenzoic acid(1077-58-3)

Safety Data

• Hazardous Substances Data: 1077-58-3(Hazardous Substances Data)

Usage

Description

4-tert-Butylbenzoic acid is an organic compound with the molecular formula C11H14O2. It is a derivative of benzoic acid, featuring a tert-butyl group attached to the para position of the benzene ring. 4-tert-Butylbenzoic acid is known for its potential applications in various chemical processes and organic synthesis.

Uses

Used in Chemical Synthesis:
4-tert-Butylbenzoic acid is used as a key intermediate in the synthesis of various organic compounds. Its unique structure allows it to be a valuable building block for creating a wide range of molecules with different functional groups and properties.
Used in Research and Development:
As a useful research chemical, 4-tert-Butylbenzoic acid is employed in the development of new chemical processes and methodologies. It can be utilized to study reaction mechanisms, optimize reaction conditions, and explore the potential of new synthetic routes.
Used in Pharmaceutical Industry:
4-tert-Butylbenzoic acid may also find applications in the pharmaceutical industry, where it can be used as a starting material for the synthesis of drug candidates or as a component in the development of new drug delivery systems.
Used in Material Science:
The compound's structural properties make it a potential candidate for use in material science, where it could be employed in the design and synthesis of novel materials with specific characteristics, such as improved stability or enhanced performance in various applications.

Synthesis Reference(s)

Synthetic Communications, 22, p. 13, 1992 DOI: 10.1080/00397919208021074

InChI:InChI=1/C11H14O2/c1-11(2,3)9-7-5-4-6-8(9)10(12)13/h4-7H,1-3H3,(H,12,13)

Upstream product

• 124-38-9 carbon dioxide 
• 7073-99-6 2-tert-butylbromobenzene 
• 103275-21-4 3-bromo-4-(tert-butyl)aniline 
• 139287-30-2 2-tert-Butyl-benzoic acid 2-methyl-2-trifluoromethanesulfonylamino-propyl ester 
• 139287-38-0 2-tert-Butyl-benzoic acid 2-methyl-2-(methyl-trifluoromethanesulfonyl-amino)-propyl ester 
• 15719-64-9 methylammonium carbonate 
• 594-19-4 tert.-butyl lithium 
• 445-29-4 o-fluoro-benzoic acid 
• 87306-63-6 2-<2-(1,1-dimethylethyl)phenyl>-4,4-dimethyl-2-oxazoline 
• 66464-20-8 2-(2-fluorophenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole 
• 253185-03-4 tert-butylbenzene 
• 21190-35-2 (tert-butylphenyl)methyl alcohol 
• 198206-03-0 2-(trimethylsilyl)phenyl trifluoromethanesulfonate 
• 579-75-9 2-Methoxybenzoic acid 

Downstream Products

• 14034-90-3 2-tert-butyl-5-nitrobenzoic acid 
• 27334-45-8 methyl 2-(tert-butyl)benzoate 
• 16372-51-3 2-tert-butylbenzoyl chloride 
• 22679-53-4 2-tert-butylbenzophenone 
• 27392-15-0 cis-2-tert.-Butylcyclohexancarbonsaeure 
• 106567-23-1 2-tert-Butyl-N,N-dimethyl-benzamide 
• 16372-64-8 di(2-tert-butylphenyl)methanol 
• 16372-57-9 2,2'-Di-tert.-butyl-benzophenon 
• 220848-18-0 4-[[(2,6-Dichlorophenyl)carbonyl]amino]-N-[[2-(1,1-dimethylethyl)phenyl]carbonyl]-L-phenylalanine methyl ester 
• 1188380-10-0 5'-O-2-(tert-butyl)benzoylthymidine 
• 1365151-96-7 (R)-3-(2-tert-Butylbenzamido)-2,3-dihydro-1H-indene-5-carboxylic acid 
• 1365150-20-4 (R)-methyl 3-(2-tert-butylbenzamido)-2,3-dihydro-1H-indene-5-carboxylate 
• 1382472-04-9 (3S,10R,13S)-10,13-dimethyl-17-(pyridin-3-yl)-2,3,4,7,8,9,10,11,12,13-decahydro-1H-cyclopenta[a]phenanthren-3-yl 2-(tert-butyl)benzoate 
• 16358-79-5 2-tert-butylbenzaldehyde 

Relevant articles and documents

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Cobalt- and Nickel-Catalyzed Carboxylation of Alkenyl and Sterically Hindered Aryl Triflates Utilizing CO2

A highly efficient cobalt-catalyzed reductive carboxylation reaction of alkenyl trifluoromethanesulfonates (triflates) has been developed. By employing Mn powder as a reducing reagent under 1 atm pressure of CO2 at room temperature, diverse alkenyl triflates can be converted to the corresponding α,β-unsaturated carboxylic acids. Moreover, the carboxylation of sterically hindered aryl triflates proceeds smoothly in the presence of a nickel or cobalt catalyst.

Meta -Non-flat substituents: A novel molecular design to improve aqueous solubility in small molecule drug discovery

Aqueous solubility is a key requirement for small-molecule drug candidates. Here, we investigated the regioisomer-physicochemical property relationships of disubstituted benzenes. We found that meta-isomers bearing non-flat substituents tend to possess the lowest melting point and the highest thermodynamic aqueous solubility among the regioisomers. The examination of pharmaceutical compounds containing a disubstituted benzene moiety supported the idea that the introduction of a non-flat substituent at the meta position of a benzene substructure would be a promising approach for medicinal chemists aiming to improve the thermodynamic aqueous solubility of drug candidates, even though it might not be universally effective. This journal is

Facile benzo-ring construction via palladium-catalyzed functionalization of unactivated sp3 C-H bonds under mild reaction conditions

(Equation Presented). A practical synthetic method for the annulation of benzo-rings by the intramolecular coupling of an aryl iodide and a methylene C-H bond is described. The palladium-catalyzed C-H functionalization is directed by an aminoquinoline carboxamide group, which can be easily installed and removed. High yields and broad substrate scope were achieved. An additive of ortho-phenyl benzoic acid, identified from a systematic screening, functions as a critical ligand for the catalytic process under mild condition, even at near room temperature.