2-BROMOPHENYL TRIFLUOROMETHYL SULPHIDE 98

This chemical is called Benzene, 1-bromo-2-[(trifluoromethyl)thio]-, and its systematic name is 1-bromo-2-[(trifluoromethyl)sulfanyl]benzene. With the molecular formula of C₇H₄BrF₃S, its molecular weight is 257.07. The CAS registry number of this chemical is 1644-72-0. In addition, this chemical should be sealed in the cool and dry plcace, away from oxides. 

Other characteristics of the Benzene, 1-bromo-2-[(trifluoromethyl)thio]- can be summarised as followings: (1)ACD/LogP: 4.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.5; (4)ACD/LogD (pH 7.4): 4.5; (5)ACD/BCF (pH 5.5): 1558.98; (6)ACD/BCF (pH 7.4): 1558.98; (7)ACD/KOC (pH 5.5): 6714.81; (8)ACD/KOC (pH 7.4): 6714.81; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 25.3 Å²; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 47.47 cm³; (15)Molar Volume: 149.6 cm³; (16)Polarizability: 18.82×10^-24cm³; (17)Surface Tension: 37.6 dyne/cm; (18)Density: 1.71 g/cm³; (19)Flash Point: 47.9 °C; (20)Enthalpy of Vaporization: 37.62 kJ/mol; (21)Boiling Point: 155.6 °C at 760 mmHg; (22)Vapour Pressure: 3.88 mmHg at 25°C.

Production method of this chemical: The Benzene, 1-bromo-2-[(trifluoromethyl)thio]- could be obtained by the reactants of bis-(2-bromo-phenyl)-disulfide and trifluoro-acetic acid ; potassium-trifluoroacetate. This reaction needs the solvent of tetrahydrothiophene 1,1-dioxide. The yield is 48 %. In addition, this reaction should be taken for 10 minutes at the temperature of 230 °C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it.

You can still convert the following datas into molecular structure:/
1.SMILES: Brc1ccccc1SC(F)(F)F
2.InChI: InChI=1/C7H4BrF3S/c8-5-3-1-2-4-6(5)12-7(9,10)11/h1-4H
3.InChIKey: IWRJVJJQWGZKMT-UHFFFAOYAE