用ＡＭ１方法计算了３－溴－６－氯甲苯、４－溴－２－氯甲苯、ＣＬＴ酸及其主要副产物２－氨基－４－氯－５－甲基苯磺酸的几何构型和电子结构，比较计算结果和相应的红外、紫外吸收光谱，发现它们分别对应地极其相似，预计它们对应地有极其相似的化学性质。据此在合成ＣＬＴ酸中合理地简化了溴化反应后提纯的工艺步骤，产率提高２％，且对最终产品的质量和使用性能没有不良影响。 The geometrical configurations of 3-bromo-6-chlorotoluene, 4-bromo-2-chlorotoluene, CLT acid and its major byproduct 2-amino-4-chloro-5-methylbenzenesulfonic acid were calculated by AM1 method and The electronic structure, the calculated results and the corresponding infrared and UV absorption spectra were found to be very similar to each other, respectively, and they were expected to have very similar chemical properties correspondingly. Accordingly, in the synthesis of CLT acid, the steps of purification after the bromination reaction are reasonably simplified, the yield is increased by 2%, and there is no adverse effect on the quality and usability of the final product.