2-(Phenylthio)nicotinicacid

CAS: 35620-72-5

Ref. 3D-FP152674

Product Information

• Name: 2-(Phenylthio)nicotinicacid
• Synonyms: 2-(Phenylsulfanyl)Pyridine-3-Carboxylate, 2-(Phenylsulfanyl)Pyridine-3-Carboxylic Acid, 2-(Phenylthio)-3-pyridinecarboxylic acid, 3-Pyridinecarboxylic acid, 2-(phenylthio)-, 2-(Phenylthio)nicotinic acid

Description

Phenylthiocarbamic acid is a crystalline organic compound that contains both carboxyl and hydrogen bonds. It is a white solid with a melting point of 192°C. Phenylthiocarbamic acid is used in the synthesis of other compounds, such as pharmaceuticals, herbicides, and dyes. It also has shown to be an active ingredient in the treatment of parasites and cancer cells.
The two phenylthiocarbamates are symmetrical molecules, but they have different properties due to their asymmetric centers. The pyridine-3-carboxylic acid is stabilized by hydrogen bonds, which causes it to have a dihedral angle of about 60° between the NH and CO groups. This difference in structure leads to different reactions with other chemicals in the environment. The dimers form when two molecules come together because of their strong hydrogen bonds, which can lead to crystallization or chelate formation.

• Brand: Biosynth

Chemical properties

• Molecular weight: 231.27 g/mol
• Formula: C₁₂H₉NO₂S
• Purity: Min. 95%
• InChI: InChI=1S/C12H9NO2S/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15)
• InChI key: InChIKey=MGIDOIDQQMOYTH-UHFFFAOYSA-N
• SMILES: O=C(O)c1cccnc1Sc1ccccc1