4-(Trifluoromethylthio)chlorobenzene

The Benzene,1-chloro-4-[(trifluoromethyl)thio]-, with the CAS registry number 407-16-9, is also known as 4-(Trifluoromethylthio)chlorobenzene. This chemical's molecular formula is C₇H₄ClF₃S and formula weight is 212.62. What's more, its IUPAC name is 1-chloro-4-ethynylbenzene.

Physical properties of Benzene,1-chloro-4-[(trifluoromethyl)thio]- are: (1)ACD/LogP: 4.59; (2)# of Rule of 5 Violations: 0; (3)#Freely Rotating Bonds: 1; (4)Polar Surface Area: 25.3 Å²; (5)Index of Refraction: 1.515; (6)Molar Refractivity: 44.58 cm³; (7)Molar Volume: 147.7 cm³; (8)Surface Tension: 34 dyne/cm; (9)Density: 1.43 g/cm³; (10)Flash Point: 42 °C; (11)Enthalpy of Vaporization: 36.71 kJ/mol; (12)Boiling Point: 145.9 °C at 760 mmHg; (13)Vapour Pressure: 6 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-chloro-benzenethiol, trifluoro-iodo-methane. This reaction will need reagent NEt₃ and solvent dimethylformamide with the reaction time of 40 min. It need catalyst methylviologen dichloride. The yield is about 100%.

Uses of Benzene,1-chloro-4-[(trifluoromethyl)thio]-: it can be used to produce p-chloro phenyl trifluoromethyl sulfide at the temperature of 20°C. It will need reagent Cl₂, SbCl₅, conc. HCl and solvent acetic acid with the reaction time of 4 hours. The yield is about 93%.

When you are using this chemical, please be cautious about it as the following:
It isirritating to eyes, respiratory system and skin. It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, you need rinse immediately with plenty of water and seek medical advice. When using it, you should wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(SC(F)(F)F)cc1
(2)InChI: InChI=1S/C7H4ClF3S/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H
(3)InChIKey: ATFBQTUDGRJCNB-UHFFFAOYSA-N