Thioxanthen-9-one

The Thioxanthone, with the CAS registry number 492-22-8 and EINECS registry number 207-749-4, has the systematic name of thioxanthen-9-one. It is a kind of slightly yellow crystalline powder, and belongs to the following product categories: Sulphur Derivatives; Heterocyclic Compounds; Naphthyridine, Quinoline. And the molecular formula of the chemical is C₁₃H₈OS.

The physical properties of Thioxanthone are as followings: (1)ACD/LogP: 3.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.99; (4)ACD/LogD (pH 7.4): 3.99; (5)ACD/BCF (pH 5.5): 634.45; (6)ACD/BCF (pH 7.4): 634.45; (7)ACD/KOC (pH 5.5): 3528.26; (8)ACD/KOC (pH 7.4): 3528.26; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 42.37 Å²; (13)Index of Refraction: 1.692; (14)Molar Refractivity: 62.08 cm³; (15)Molar Volume: 162 cm³; (16)Polarizability: 24.61×10^-24cm³; (17)Surface Tension: 55.3 dyne/cm; (18)Density: 1.309 g/cm³; (19)Flash Point: 203.8 °C; (20)Enthalpy of Vaporization: 62.25 kJ/mol; (21)Boiling Point: 375.1 °C at 760 mmHg; (22)Vapour Pressure: 8E-06 mmHg at 25°C.

Preparation: This chemical can be prepared by thioxanthene. The reaction will need reagent tetrakis(pyridine)silver(II) peroxodisulfate, and the menstruum acetonitrile. The reaction time is 0.4 hours with heating, and the yield is about 60%.

Uses of Thioxanthone: It can react with phenylmagnesium bromide to produce 9-phenyl-thioxanthen-9-ol. This reaction will need menstruum tetrahydrofuran and benzene. The reaction time is 24 hours, and the yield is about 80%.   

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Do not breathe dust; Avoid contact with skin and eyes. 

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1c3c(Sc2c1cccc2)cccc3
(2)InChI: InChI=1/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
(3)InChIKey: YRHRIQCWCFGUEQ-UHFFFAOYAN