Accurate characterization is fundamental to the successful use of any chemical intermediate. For 2-Bromo-3-chlorotoluene (CAS 69190-56-3), a variety of spectroscopic and computational techniques are employed to confirm its identity, purity, and structural nuances. These analytical methods are critical for researchers and manufacturers alike, ensuring reliability in synthesis and application.

Nuclear Magnetic Resonance (NMR) spectroscopy is a cornerstone technique for structural elucidation. For 2-Bromo-3-chlorotoluene, both ¹H NMR and ¹³C NMR provide indispensable data. The ¹H NMR spectrum will reveal characteristic signals for the aromatic protons and the methyl group protons, with their chemical shifts and splitting patterns dictated by the substitution pattern on the benzene ring. The methyl group protons typically appear as a singlet around 2.3-2.4 ppm, while the aromatic protons will resonate in the 6.8-7.5 ppm range, showing complex splitting due to vicinal and long-range couplings. ¹³C NMR provides signals for each unique carbon atom, with the carbons bearing bromine and chlorine exhibiting distinct chemical shifts. Coupling constants and advanced 2D NMR techniques like COSY and HSQC can further confirm the connectivity and assignment of signals.

Mass Spectrometry (MS), often coupled with Gas Chromatography (GC-MS), is crucial for determining the molecular weight and confirming the elemental composition. The molecular ion peak for 2-Bromo-3-chlorotoluene (C7H6BrCl) will appear around m/z 205 and 207 due to the natural isotopic abundance of bromine (⁷⁹Br and ⁸¹Br) and chlorine (³⁵Cl and ³⁷Cl). This characteristic isotopic pattern is a definitive fingerprint for the presence of both halogens. Fragmentation patterns observed in the mass spectrum, such as the loss of Br or Cl atoms, provide additional structural information and can help distinguish it from isomers.

Computational chemistry, utilizing methods like Density Functional Theory (DFT) and Hartree-Fock (HF), plays a vital role in complementing experimental data. These methods can predict molecular geometries, vibrational frequencies (for FT-IR and Raman spectroscopy), and NMR chemical shifts. By calculating the potential energy surface, researchers can understand conformational preferences and reaction pathways. For instance, DFT calculations can predict the specific vibrational modes corresponding to C-Cl and C-Br stretching, aiding in the interpretation of IR and Raman spectra, and can also estimate the relative stabilities of various conformers or transition states.

As a trusted manufacturer and supplier, we ensure that our 2-Bromo-3-chlorotoluene meets stringent purity standards (>98%), which are rigorously verified through these advanced analytical techniques. This commitment to quality ensures that researchers and industrial chemists can rely on the material for their critical applications. We encourage chemists to buy 2-Bromo-3-chlorotoluene from us, knowing that its identity and purity are thoroughly characterized. Understanding these analytical insights is key to optimizing its use in synthesis and driving innovation in fields ranging from pharmaceuticals to materials science.