5-CHLORO-2-BENZOTHIAZOLINONE

The 5-Chloro-2-benzothiazolinone, with CAS registry number 20600-44-6, belongs to the following product category: Benzothiazole. It has the systematic name of 5-chloro-1,3-benzothiazol-2(3H)-one. Besides this, it is also called 2(3H)-benzothiazolone, 5-chloro-. And the chemical formula of this chemical is C₇H₄ClNOS.

Physical properties of 5-Chloro-2-benzothiazolinone: (1)ACD/LogP: 2.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.79; (4)ACD/LogD (pH 7.4): 2.79; (5)ACD/BCF (pH 5.5): 77.7; (6)ACD/BCF (pH 7.4): 77.19; (7)ACD/KOC (pH 5.5): 784.8; (8)ACD/KOC (pH 7.4): 779.65; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 45.61 Å²; (13)Index of Refraction: 1.669; (14)Molar Refractivity: 45.73 cm³; (15)Molar Volume: 122.4 cm³; (16)Polarizability: 18.13×10^-24cm³; (17)Surface Tension: 56.1 dyne/cm.

Preparation: this chemical can be prepared by 5-chloro-3H-benzothiazole-2-thione. This reaction will need reagents KMnO₄, aqueous NaOH.

Uses of 5-Chloro-2-benzothiazolinone: it can be used to produce 2-(5-chloro-2-oxo-benzothiazol-3-yl)-acetamide. This reaction will need reagent KOH and solvents H₂O, acetone. The yield is about 84%.

When you are using this chemical, please be cautious about it as the following:
The 5-Chloro-2-benzothiazolinone irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cc1c(SC(=O)N1)cc2
(2)InChI: InChI=1/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
(3)InChIKey: NOVHYVKPKWACML-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
(5)Std. InChIKey: NOVHYVKPKWACML-UHFFFAOYSA-N