4-(Trifluoromethylthio)benzyl alcohol

The Benzenemethanol,4-[(trifluoromethyl)thio]-, with the CAS registry number 56456-52-1, is also known as 4-(Trifluoromethylthio)benzoic acid. It belongs to the product categories of Benzhydrols, Benzyl & Special Alcohols; Organic Building Blocks; Sulfides/Disulfides; Sulfur Compounds. This chemical's molecular formula is C₈H₇F₃OS and molecular weight is 208.20. What's more, its systematic name is {4-[(trifluoromethyl)sulfanyl]phenyl}methanol. It should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be ensured that the workshop is well ventilated or equipped with exhaust devices.

Physical properties of Benzenemethanol,4-[(trifluoromethyl)thio]- are: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.39; (4)ACD/LogD (pH 7.4): 2.39; (5)ACD/BCF (pH 5.5): 38.27; (6)ACD/BCF (pH 7.4): 38.27; (7)ACD/KOC (pH 5.5): 472.73; (8)ACD/KOC (pH 7.4): 472.73; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 34.53 Å²; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 45.91 cm³; (15)Molar Volume: 150.2 cm³; (16)Polarizability: 18.2×10^-24cm³; (17)Surface Tension: 38.8 dyne/cm; (18)Density: 1.38 g/cm³; (19)Flash Point: 73.2 °C; (20)Enthalpy of Vaporization: 45.85 kJ/mol; (21)Boiling Point: 197.5 °C at 760 mmHg; (22)Vapour Pressure: 0.234 mmHg at 25°C.

Uses of Benzenemethanol,4-[(trifluoromethyl)thio]-: it can be used to produce (4-trifluoromethanesulfonyl-phenyl)-methanol at the temperature of 20 - 70 °C. It will need reagent mCPBA and solvent CHCl₃ with the reaction time of 21 hours. It's a reaction of oxidation. The yield is about 88%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1S/C8H7F3OS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2
(2)InChIKey: KCWQNXIWNNTUIJ-UHFFFAOYSA-N
(3)Canonical SMILES: C1=CC(=CC=C1CO)SC(F)(F)F