5-BROMO-2-METHYLBENZOTHIAZOLE

The 5-Bromo-2-methylbenzothiazole, its cas register number is 63837-11-6. It also can be called as Benzothiazole,5-bromo-2-methyl- and the IUPAC name about this chemical is 5-bromo-2-methyl-1,3-benzothiazole.

Physical properties about 5-Bromo-2-methylbenzothiazole are: (1)ACD/LogP: 3.18; (2)ACD/LogD (pH 5.5): 3.18; (3)ACD/LogD (pH 7.4): 3.18; (4)ACD/BCF (pH 5.5): 153.09; (5)ACD/BCF (pH 7.4): 153.14; (6)ACD/KOC (pH 5.5): 1275.12; (7)ACD/KOC (pH 7.4): 1275.54; (8)#H bond acceptors: 1; (9)Polar Surface Area: 41.13Ų; (10)Index of Refraction: 1.691; (11)Molar Refractivity: 53.08 cm³; (12)Molar Volume: 138.7 cm³; (13)Polarizability: 21.04x10^-24cm³; (14)Surface Tension: 54.3 dyne/cm; (15)Enthalpy of Vaporization: 51.75 kJ/mol; (16)Vapour Pressure: 0.00217 mmHg at 25°C

Preparation: this chemical can be prepared by 2,5-dibromothioacetanilide. This reaction will need reagent N-methylpyrrolidinone, NaH. The reaction time is 1.5 hour(s) with reaction temperature of 150 ℃. The yield is about 49 %.

Uses of 5-Bromo-2-methylbenzothiazole: it can be used react with tetramethylstannane to produce 2,5-dimethyl-benzothiazole at temperature of 70 ℃. It will need reagent PdCl₂, K₂CO₃, air and solvent dimethylformamide, H₂O with reaction time of 17 hours. The yield is about 70 %.

When you are using this chemical, you should be very cautious. Being a kind of irritant chemical, it is irritating to eyes, respiratory system and skin. When you are contacting with it, wear suitable protective clothing, gloves and eye/face protection. And if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=NC2=C(S1)C=CC(=C2)Br
(2)InChI: InChI=1S/C8H6BrNS/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3
(3)InChIKey: OLQKNZNXLBILDD-UHFFFAOYSA-N