1-(3-Chloro-4-fluorophenyl)thiourea

CAS: 154371-25-2

Ref. 3D-EGA37125

Informação sobre produto

• Nome: 1-(3-Chloro-4-fluorophenyl)thiourea
• Marca: Biosynth
• Descrição: 1-(3-Chloro-4-fluorophenyl)thiourea (1CT) is an aromatic compound that belongs to the group of thioureas. The benzene ring in 1CT has a conformation that is similar to benzene, with a hydrogen atom located at the position of the central carbon atom. 1CT crystallizes in two polymorphs: one with a dihedral angle of 90° and another with a dihedral angle of 180°. The crystal structure for each form was determined using X-ray diffraction data. The first form has hydrogen bonds between the molecules, while the second form does not have any hydrogen bonds. Minimization studies on 1CT have been carried out using gas phase quantum chemistry calculations and molecular dynamics simulations to determine which form will be more stable at different temperatures. Validation studies were performed by comparing theoretical predictions to experimental results obtained from NMR and optical spectroscopy on both forms of 1CT.br>

Propriedades químicas

• Peso molecular: 204.65 g/mol
• Fórmula: C₇H₆ClFN₂S
• Pureza: Min. 95%