(2-BENZIMIDAZOLYLTHIO)ACETIC ACID

The Acetic acid,2-(1H-benzimidazol-2-ylthio)-, with the CAS registry number 3042-00-0, is also known as (2-Benzimidazolylthio)acetic acid. It belongs to the product category of Imidazol & Benzimidazole. This chemical's molecular formula is C₉H₈N₂O₂S and molecular weight is 208.24. What's more, its IUPAC name is 2-(1H-Benzimidazol-2-ylsulfanyl)acetic acid. Additionally, it should be preserved hermetically and put in a cool, dry place. It's off white solid.

Physical properties about Acetic acid,2-(1H-benzimidazol-2-ylthio)-: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2.09; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 69.42 Å²; (11)Index of Refraction: 1.726; (12)Molar Refractivity: 54.95 cm³; (13)Molar Volume: 138.2 cm³; (14)Surface Tension: 85.3 dyne/cm; (15)Density: 1.5 g/cm³; (16)Flash Point: 241.3 °C; (17)Enthalpy of Vaporization: 77.83 kJ/mol; (18)Boiling Point: 475.3 °C at 760 mmHg; (19)Vapour Pressure: 7.69E-10 mmHg at 25 °C; (20)Melting point: 214-215°C.

Preparation of Acetic acid,2-(1H-benzimidazol-2-ylthio)-: it can be obtained by Bromoacetic acid and 1,3-Dihydro-benzoimidazole-2-thione. The reaction occurs with reagent Sodium acetate and solvent Ethanol heating for 7 hours. The yield is 79 %.

Uses of Acetic acid,2-(1H-benzimidazol-2-ylthio)-: it is used to produce other chemicals. For example, it can react with N.N'-Dimesitylcarbodiimid to get 2-(1H-Benzoimidazol-2-ylsulfanyl)-N-(2,4,6-trimethyl-phenyl)-acetamide and 2-Isocyanato-1,3,5-trimethyl-benzene. The reaction occurs with reagent Benzene. The yield is 64 %.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing and gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CSc2nc1ccccc1n2
(2) InChI: InChI=1/C9H8N2O2S/c12-8(13)5-14-9-10-6-3-1-2-4-7(6)11-9/h1-4H,5H2,(H,10,11)(H,12,13)
(3) InChIKey: UYNVBLJQBCTRKV-UHFFFAOYAG