• 1. An approach to the structure and vibrational analysis of cis- and trans-3-chlorostyrene through IR/Raman and INS spectroscopies and theoretical ab initio/DFT calculations?
  J. M. Granadino-Roldán,M. Fernández-Gómez,A. Navarro,T. Pe?a Ruiz,U. A. Jayasooriya Phys. Chem. Chem. Phys., 2004,6, 1133-1143
• 2. An investigation of surface properties, local elastic modulus and interaction with simulated pulmonary surfactant of surface modified inhalable voriconazole dry powders using atomic force microscopy
  Michael Kappl,Paul M. Young,Daniela Traini,Sanyog Jain RSC Adv., 2016,6, 25789-25798
• 3. An atomistic mechanism for the degradation of perovskite solar cells by trapped charge?
  Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
• 4. Alternative mixtures to R-600a. Theoretical assessment and experimental energy evaluation of binary mixtures in a commercial cooler: Mélanges alternatifs au R-600a. évaluation théorique et évaluation énergétique expérimentale de mélanges binaires dans un refroidisseur commercial.
  DanielCalleja-Anta,DanielSánchez,LauraNebot-Andres,RamónCabello,RodrigoLlopis
• 5. An amorphous lanthanum–iridium solid solution with an open structure for efficient water splitting?
  Wei Sun,Chenglong Ma,Xinlong Tian,Jianjun Liao,Ji Yang,Chengjun Ge,Weiwei Huang J. Mater. Chem. A, 2020,8, 12518-12525

Introduction to 4-Bromo-2,3-dimethylbenzotrifluoride (CAS No. 1356113-23-9)

4-Bromo-2,3-dimethylbenzotrifluoride, identified by the Chemical Abstracts Service Number (CAS No.) 1356113-23-9, is a specialized organic compound that has garnered significant attention in the field of pharmaceutical and agrochemical research. This compound belongs to the benzotrifluoride class, characterized by the presence of a bromine substituent and two methyl groups at the 2 and 3 positions of the benzene ring, further modified by a trifluoromethyl group. The unique structural features of this molecule make it a valuable intermediate in synthetic chemistry, particularly in the development of novel bioactive agents.

The bromine substituent in 4-Bromo-2,3-dimethylbenzotrifluoride plays a crucial role in its reactivity, enabling various coupling reactions such as Suzuki-Miyaura and Buchwald-Hartwig couplings. These reactions are fundamental in constructing complex molecular architectures, which are often required in drug discovery processes. The dimethyl groups at the 2 and 3 positions provide steric hindrance, influencing the electronic properties of the aromatic ring and affecting its interaction with biological targets. Additionally, the trifluoromethyl group introduces electron-withdrawing effects, which can modulate the pharmacokinetic properties of derivatives.

In recent years, there has been a growing interest in fluorinated aromatic compounds due to their enhanced metabolic stability and improved bioavailability. 4-Bromo-2,3-dimethylbenzotrifluoride exemplifies this trend, as its trifluoromethyl group contributes to these desirable properties. Researchers have leveraged this compound in the synthesis of kinase inhibitors, which are critical in targeted cancer therapies. For instance, studies have demonstrated its utility in generating substituted benzotrifluorides that exhibit potent inhibitory activity against specific kinases involved in tumor proliferation.

Moreover, the structural motifs present in 4-Bromo-2,3-dimethylbenzotrifluoride have been explored in the development of antimicrobial agents. The combination of bromine and trifluoromethyl groups creates a scaffold that can interact with bacterial enzymes, disrupting essential metabolic pathways. Preliminary findings suggest that derivatives of this compound show promising activity against multidrug-resistant strains of bacteria, highlighting its potential as a lead compound for novel antibiotics.

The synthesis of 4-Bromo-2,3-dimethylbenzotrifluoride involves multi-step organic transformations, starting from commercially available precursors such as bromobenzene and methylating agents. The introduction of the trifluoromethyl group typically employs palladium-catalyzed cross-coupling reactions or direct fluorination methods. These synthetic strategies have been optimized to ensure high yields and purity, making the compound accessible for further derivatization and biological testing.

From a computational chemistry perspective, 4-Bromo-2,3-dimethylbenzotrifluoride has been subjected to detailed molecular modeling studies to understand its interactions with biological targets. Quantum mechanical calculations have revealed that the electronic distribution around the bromine and trifluoromethyl groups is critical for binding affinity. These insights have guided medicinal chemists in designing analogs with enhanced potency and selectivity.

The agrochemical sector has also recognized the potential of 4-Bromo-2,3-dimethylbenzotrifluoride as a building block for developing novel pesticides. Its structural features contribute to herbicidal and fungicidal activity by interfering with essential enzymatic processes in plants and fungi. Researchers are exploring its derivatives as candidates for next-generation crop protection agents that offer improved efficacy and environmental safety.

In conclusion, 4-Bromo-2,3-dimethylbenzotrifluoride (CAS No. 1356113-23-9) is a versatile compound with significant applications in pharmaceuticals and agrochemicals. Its unique structural attributes enable diverse synthetic pathways and biological activities, making it a valuable asset in drug discovery and crop protection research. As advancements continue in fluorinated chemistry, compounds like this are expected to play an increasingly pivotal role in addressing global health and agricultural challenges.

• 332062-08-5(Fmoc-S-3-amino-4,4-diphenyl-butyric acid)
• 1270529-38-8(1,2,3,4,5,6-Hexahydro-[2,3]bipyridinyl-6-ol)
• 2680771-01-9(4-cyclopentyl-3-{(prop-2-en-1-yloxy)carbonylamino}butanoic acid)
• 2098070-20-1(2-(3-(Pyridin-3-yl)-1H-pyrazol-1-yl)acetimidamide)
• 1444113-98-7(N-(3-cyanothiolan-3-yl)-2-[(2,2,2-trifluoroethyl)sulfanyl]pyridine-4-carboxamide)
• 941977-17-9(N'-(3-chloro-2-methylphenyl)-N-2-(dimethylamino)-2-(naphthalen-1-yl)ethylethanediamide)
• 2138166-62-6(2,2-Difluoro-3-[methyl(2-methylbutyl)amino]propanoic acid)
• 89640-58-4(2-Iodo-4-nitrophenylhydrazine)
• 1449132-38-0(3-Fluoro-5-(2-fluoro-5-methylbenzylcarbamoyl)benzeneboronic acid)
• 2034271-14-0(2-(1H-indol-3-yl)-N-{[6-(thiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}acetamide)