98-73-7 | 4-tert-Butylbenzoic acid

Packsize	Purity	Availability	Price	Discounted Price
25g	>99.0%(T)	in stock	$23.00	$16.00
500g	>99.0%(T)	in stock	$47.00	$33.00

Description

• Catalog Number: AB68321
• Chemical Name: 4-tert-Butylbenzoic acid
• CAS Number: 98-73-7
• Molecular Formula: C11H14O2
• Molecular Weight: 178.2277
• MDL Number: MFCD12828694
• SMILES: OC(=O)c1ccc(cc1)C(C)(C)C
• NSC Number: 4802

Computed Properties

• Complexity: 183
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 13
• Hydrogen Bond Acceptor Count: 2
• Hydrogen Bond Donor Count: 1
• Rotatable Bond Count: 2
• XLogP3: 3.9

Upstream Synthesis Route

4-(tert-Butyl)benzoic acid is a versatile compound widely used in chemical synthesis for various applications. In organic chemistry, it serves as a valuable building block for the synthesis of numerous pharmaceuticals, agrochemicals, and advanced materials. The tert-butyl group in its structure enhances its stability and provides steric hindrance, making it a valuable reagent in asymmetric synthesis and protecting group chemistry. Additionally, 4-(tert-butyl)benzoic acid is often utilized as a key intermediate in the production of specialty chemicals and industrial products, showcasing its significance in the field of organic synthesis.

Literature

• Programed nebulizing-gas pressure mode for quantitative capillary electrophoresis-mass spectrometry analysis of endocrine disruptors in honey.

  Electrophoresis 20120801

• Characterization of the antibacterial activity and the chemical components of the volatile oil of the leaves of Rubus parvifolius L.

  Molecules (Basel, Switzerland) 20120625

• 2-Oxo-2H-chromen-4-yl 4-tert-butyl-benzoate.

  Acta crystallographica. Section E, Structure reports online 20120201

• FT-IR, FT-Raman, NMR and UV-vis spectra, vibrational assignments and DFT calculations of 4-butyl benzoic acid.

  Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120101

• Tetra-kis(μ-4-tert-butyl-benzoato)-κO:O,O';κO,O':O';κO:O'-bis-[aqua-bis-(4-tert-butyl-benzoato-κO,O')(4-tert-butyl-benzoic acid-κO)praseodymium(III)].

  Acta crystallographica. Section E, Structure reports online 20110801

• Tetra-kis(μ-4-tert-butyl-benzoato)-κO:O';κO,O':O';κO:O,O'-bis-[aqua-(4-tert-butyl-benzoato-κO,O')(4-tert-butyl-benzoic acid-κO)neodymium(III)].

  Acta crystallographica. Section E, Structure reports online 20110601

• Effects of a fluorescent Myosin light chain phosphatase inhibitor on prostate cancer cells.

  Frontiers in oncology 20110101

• A confirmatory method for the determination of phenolic endocrine disruptors in honey using restricted-access material-liquid chromatography-tandem mass spectrometry.

  Analytical and bioanalytical chemistry 20101001

• Determination of endocrine disruptors in honey by CZE-MS using restricted access materials for matrix cleanup.

  Electrophoresis 20100701

• Binding of alkylphenols and alkylated non-phenolics to rainbow trout (Oncorhynchus mykiss) hepatic estrogen receptors.

  Ecotoxicology and environmental safety 20080201

• 3D-QSAR and molecular docking studies of benzaldehyde thiosemicarbazone, benzaldehyde, benzoic acid, and their derivatives as phenoloxidase inhibitors.

  Bioorganic & medicinal chemistry 20070301

• Determination of endocrine-disrupting compounds in cereals by pressurized liquid extraction and liquid chromatography-mass spectrometry. Study of background contamination.

  Journal of chromatography. A 20061229

• Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods.

  Journal of molecular graphics & modelling 20061101

• Double fluorescence conversion in ultraviolet and visible region for some praseodymium complexes of aromatic carboxylates.

  Journal of fluorescence 20060701

• Host-guest assembly of ligand systems for metal ion complexation. Synergistic solvent extraction of copper(II) and silver(I) by 1,4,8,11-tetrabenzyl-1,4,8,11-tetraazacyclodecane in combination with carboxylic acids.

  Dalton transactions (Cambridge, England : 2003) 20041121

• Determination of weakly acidic endocrine-disrupting compounds by liquid chromatography-mass spectrometry with post-column base addition.

  Journal of chromatography. A 20041112

• Noncovalent binding of sensitizers for lanthanide(III) luminescence in an EDTA-bis(beta-cyclodextrin) ligand.

  Journal of the American Chemical Society 20020306