Benzothiazole,2-(trifluoromethyl)- (14468-40-7)

The 2-(Trifluoromethyl)benzothiazole, with the cas registry number 14468-40-7, has the systematic name of 2-(trifluoromethyl)-1,3-benzothiazole. It belongs to the product category of Benzothiazole. And the molecular formula of the chemical is C₈H₄F₃NS.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.42; (4)ACD/LogD (pH 7.4): 3.42; (5)ACD/BCF (pH 5.5): 233.9; (6)ACD/BCF (pH 7.4): 233.9; (7)ACD/KOC (pH 5.5): 1727.25; (8)ACD/KOC (pH 7.4): 1727.25; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.13 Å²; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 45.55 cm³; (15)Molar Volume: 139.7 cm³; (16)Polarizability: 18.05×10^-24cm³; (17)Surface Tension: 37.3 dyne/cm; (18)Density: 1.453 g/cm³; (19)Flash Point: 65.5 °C; (20)Enthalpy of Vaporization: 40.37 kJ/mol; (21)Boiling Point: 184.7 °C at 760 mmHg; (22)Vapour Pressure: 0.99 mmHg at 25°C. 

Preparation of 2-(Trifluoromethyl)benzothiazole: This chemical can be prepared by 2-amino-benzenethiol and 3-chloro-3-trifluoromethyl-2-phenylacroleinin the ambient temperature. And the yield is about 16%. 

Uses of 2-(Trifluoromethyl)benzothiazole: It can react with bis-(1,1,2,2,3,3,3-heptafluoro-propyl)-phosphinic acid methyl ester to produce bis(heptafluoropropyl)phosphinate of N-methyl-2-trifluoromethylbenzthiazole. The reaction time is 10 hours with temperature of 20°C, and the yield is about 97%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1nc2ccccc2s1
(2)InChI: InChI=1/C8H4F3NS/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H
(3)InChIKey: TWIPCCMPIAFOKZ-UHFFFAOYAS