2338-10-5

Basic information

• Product Name: 4,5,6,7-tetrachloro-2H-benzotriazole
• Synonyms: 1H-1,2,3-benzotriazole, 4,5,6,7-tetrachloro-
• CAS NO: 2338-10-5
• Molecular Formula: C₆HCl₄N₃
• Molecular Weight: 256.9042
• Mol File: 2338-10-5.mol

Chemical Properties

• Boiling Point: 414.4°C at 760 mmHg
• Flash Point: 236.9°C
• Density: 1.887g/cm³
• Vapor Pressure: 4.46E-07mmHg at 25°C
• Refractive Index: 1.729
• CAS DataBase Reference: 4,5,6,7-tetrachloro-2H-benzotriazole(CAS DataBase Reference)
• NIST Chemistry Reference: 4,5,6,7-tetrachloro-2H-benzotriazole(2338-10-5)
• EPA Substance Registry System: 4,5,6,7-tetrachloro-2H-benzotriazole(2338-10-5)

Safety Data

• Hazardous Substances Data: 2338-10-5(Hazardous Substances Data)

Upstream product

• 95-14-7 1,2,3-Benzotriazole 
• 94-97-3 5-chlorobenzotriazole 
• 877-12-3 3,4,5,6-tetrachlorophenylene-1,2-diamine 
• 6299-39-4 4-nitro-1H-benzotriazole 

Downstream Products

• 18226-00-1 1,2,3,4-Tetrachlor-5,6-bis-(p-toluolsulfonylamino)benzol 
• 877-12-3 3,4,5,6-tetrachlorophenylene-1,2-diamine 

Relevant articles and documents

Does the partial molar volume of a solute reflect the free energy of hydrophobic solvation?

Halogenated heterocyclic ligands are widely used as the potent and frequently selective inhibitors of protein kinases. However, the exact contribution of the hydrophobic solvation of a free ligand is rarely accounted for the balance of interactions contributing to the free energy of ligand binding. Herein, we propose a new experimental method based on volumetric data to estimate the hydrophobicity of a ligand. We have tested this approach for a series of ten variously halogenated benzotriazoles, the binding affinity of which to the target protein kinase CK2 was assessed with the use of thermal shift assay. According to the hierarchical clustering procedure, the excess volume, defined as the difference between the experimentally determined partial molar volume and the calculated in silico molecular volume, was found to be distant from any commonly used hydrophobicity descriptors of the ligand. The excess volume, however, properly predicts solute binding affinity. On the way, we have proved that the binding of halogenated benzotriazoles to the protein kinase CK2 is driven mostly by hydrophobic interactions.

Kinetics and Mechanism of Reaction of 1-Chlorobenztriazole with Diphenylcarbinol in Acidic Media

Oxidation of diphenylcarbinol by 1-chlorobenztriazole (CBT) in the presence of mineral acids, affords 4(7)-(chlorodiphenylmethyl)benzotriazole (II) as the product instead of the expected benzophenone.In the formation of II, it is believed that benzotriazole undergoes an electrophilic attack by Ph2CH+ followed by rearrangement to give II.The rate-law for the reaction has been found to be, rate = kobs +>2.The plot of log kobs against ?+ is a scatter.The effect of substituents on the rate of oxidation of diphenylcarbinol with CBThas been studied by introducing substituents in the benzene ring of benzotriazole moiety.The reaction of 4,5,6,7-tetrachloro-1-chlorobenzotriazole (TCCBT) and 4-nitro-1-chlorobenzotriazole (NCBT) with diphenylcarbinol affords benzophenone.These reactions are characterized by negligible kinetic isotopic effects.