2(3H)-Benzothiazolone,6-bromo- (62266-82-4)

The CAS register number of 6-Bromo-2-benzothiazolinone is 62266-82-4. It also can be called as 2(3H)-Benzothiazolone,6-bromo- and the IUPAC name about this chemical is 6-bromo-3H-1,3-benzothiazol-2-one. It belongs to the following product categories, such as Thiazolines/ThiazolidinesHeterocyclic Building Blocks, Building Blocks, Halogenated Heterocycles, Heterocyclic Building Blocks, Thiazolines/Thiazolidines and so on. When you are using it, please avoid contact with skin and eyes.

Physical properties about 6-Bromo-2-benzothiazolinone are: (1)ACD/LogP: 2.53; (2)ACD/LogD (pH 5.5): 2.53; (3)ACD/LogD (pH 7.4): 2.53; (4)ACD/BCF (pH 5.5): 49.44; (5)ACD/BCF (pH 7.4): 49.06; (6)ACD/KOC (pH 5.5): 567.82; (7)ACD/KOC (pH 7.4): 563.47; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)Polar Surface Area: 45.61Ų; (11)Index of Refraction: 1.691; (12)Molar Refractivity: 48.53 cm³; (13)Molar Volume: 126.7 cm³; (14)Polarizability: 19.24x10^-24cm³; (15)Surface Tension: 57.7 dyne/cm.

Preparation: this chemical can be prepared by 3H-benzothiazol-2-one. This reaction will need reagent Br₂ and solvent CHCl₃. The reaction time is 3 hour(s) with reaction temperature of 27 °C. The yield is about 97%.

Uses of 6-Bromo-2-benzothiazolinone: it can be used to produce 2-(6-bromo-2-oxo-benzothiazol-3-yl)-propionitrile with 2-chloro-propionitrile at temperature of 85 °C. This reaction will need reagent K₂CO₃ and solvent dimethylformamide with reaction time of 24 hours. The yield is about 86%.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc2ccc1c(SC(=O)N1)c2
(2)InChI: InChI=1/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
(3)InChIKey: HECJMTPEVWQFCY-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
(5)Std. InChIKey: HECJMTPEVWQFCY-UHFFFAOYSA-N