2-methylimidazole (2MI) single crystal has been successfully grown by slow evaporation solution technique (SEST) by using water as a solvent. The synthesized 2MI crystal was purified by repetitive recrystallization. Various other characterizations were carried out for the grown 2MI single crystal, such as powder X-ray diffraction (PXRD), FTIR, UV–Visible NIR, Microhardness, Photoluminescence, SEM, Piezoelectric, and SHG. The 2MI crystal was subjected to PXRD to endorse the crystalline quality of the material. The vibrational assignments and their functional groups were identified from the FTIR analysis. The UV–Visible NIR study exposes the transparency and cut-off wavelength of the 2MI crystal. The mechanical strength was investigated by Vickers microhardness tester. The surface investigation of the 2MI crystal was analyzed by a scanning electron microscope technique to obtain the presence of defects and surface texture in the developed 2MI crystal. The photoluminescence spectrum confirmed the green light emission of the crystal. The value of the piezoelectric d[Formula: see text] coefficient is measured using piezoelectric analysis. Kurtz powder’s second harmonic generation test reveals that the frequency conversion efficiency of 2MI is 3.7 times higher than that of potassium dihydrogen phosphate (KDP) crystal.