BENZYL 2,2,2-TRIFLUOROETHYL SULFIDE

The Benzene,[[(2,2,2-trifluoroethyl)thio]methyl]-, with the CAS registry number 77745-03-0, is also known as Benzyl 2,2,2-trifluoroethyl sulfide. It belongs to the product categories of Sulfides/Disulfides; Organic Building Blocks; Sulfur Compounds. This chemical's molecular formula is C₉H₉F₃S and molecular weight is 206.23. What's more, its systematic name is {[(2,2,2-trifluoroethyl)sulfanyl]methyl}benzene.

Physical properties of Benzene,[[(2,2,2-trifluoroethyl)thio]methyl]- are: (1)ACD/LogP: 2.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.69; (4)ACD/LogD (pH 7.4): 2.69; (5)ACD/BCF (pH 5.5): 64.78; (6)ACD/BCF (pH 7.4): 64.78; (7)ACD/KOC (pH 5.5): 689.03; (8)ACD/KOC (pH 7.4): 689.03; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 25.3 Å²; (13)Index of Refraction: 1.489; (14)Molar Refractivity: 48.88 cm³; (15)Molar Volume: 169.1 cm³; (16)Polarizability: 19.38×10^-24cm³; (17)Surface Tension: 30.6 dyne/cm; (18)Density: 1.219 g/cm³; (19)Flash Point: 74 °C; (20)Enthalpy of Vaporization: 41.71 kJ/mol; (21)Boiling Point: 198.7 °C at 760 mmHg; (22)Vapour Pressure: 0.501 mmHg at 25°C.

Preparation of Benzene,[[(2,2,2-trifluoroethyl)thio]methyl]-: this chemical can be prepared by phenylmethanethiol and 1,1,1-trifluoro-2-(toluene-4-sulfonyloxy)-ethane. This reaction will need reagent NaOH and solvents dimethylformamide, H₂O. The yield is about 81%.

Uses of Benzene,[[(2,2,2-trifluoroethyl)thio]methyl]-: it can be used to produce Sulfenylchloride at the temperature of 5 °C. It will need reagent Cl₂ and various solvent(s) with the reaction time of 30 min. The yield is about 91%.

When you are using this chemical, please be cautious about it as the following:
It is highly flammable, so you should keep it away from sources of ignition - No smoking. You must keep the container in a well-ventilated place.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)CSCc1ccccc1
(2)InChI: InChI=1S/C9H9F3S/c10-9(11,12)7-13-6-8-4-2-1-3-5-8/h1-5H,6-7H2
(3)InChIKey: ZDVBYNCJCIYCFO-UHFFFAOYSA-N