HEXAKIS(BENZYLTHIO)BENZENE

The Benzene,1,2,3,4,5,6-hexakis[(phenylmethyl)thio]- has CAS registry number 127022-77-9. It belongs to the product categories of Organic Building Blocks; Sulfides / Disulfides; Sulfur Compounds. This chemical's molecular formula is C₄₈H₄₂S₆ and molecular weight is 811.24. What's more, its systematic name is hexakis(benzylsulfanyl)benzene.

Physical properties of Benzene,1,2,3,4,5,6-hexakis[(phenylmethyl)thio]- are: (1)ACD/LogP: 12.28; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 12.28; (4)ACD/LogD (pH 7.4): 12.28; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 151.8 Å²; (13)Index of Refraction: 1.741; (14)Molar Refractivity: 250.86 cm³; (15)Molar Volume: 620.9 cm³; (16)Polarizability: 99.45×10^-24cm³; (17)Surface Tension: 69.4 dyne/cm; (18)Density: 1.3 g/cm³; (19)Flash Point: 427.6 °C; (20)Enthalpy of Vaporization: 112.3 kJ/mol; (21)Boiling Point: 800.1 °C at 760 mmHg; (22)Vapour Pressure: 1.29E-24 mmHg at 25°C.

Preparation: this chemical can be prepared by phenylmethanethiol and hexachlorobenzene. This reaction will need solvent dimethylformamide with the reaction time of 1 hour. The yield is about 70%.

Uses of Benzene,1,2,3,4,5,6-hexakis[(phenylmethyl)thio]-: it can be used to produce hexasodium benzenehexathiolate at the temperature of -33°C. It will need reagents Na, NH₃ with the reaction time of 30 hours. The yield is about 80%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. 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 gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: S(c6c(SCc1ccccc1)c(SCc2ccccc2)c(SCc3ccccc3)c(SCc4ccccc4)c6SCc5ccccc5)Cc7ccccc7
(2)Std. InChI: InChI=1S/C48H42S6/c1-7-19-37(20-8-1)31-49-43-44(50-32-38-21-9-2-10-22-38)46(52-34-40-25-13-4-14-26-40)48(54-36-42-29-17-6-18-30-42)47(53-35-41-27-15-5-16-28-41)45(43)51-33-39-23-11-3-12-24-39/h1-30H,31-36H2
(3)Std. InChIKey: GXJBMANBXLNSJX-UHFFFAOYSA-N