127022-77-9

Basic information

• Product Name: HEXAKIS(BENZYLTHIO)BENZENE
• Synonyms: HEXAKIS(BENZYLTHIO)BENZENE;1,2,3,4,5,6-hexakis(benzylsulfanyl)benzene
• CAS NO: 127022-77-9
• Molecular Formula: C₄₈H₄₂S₆
• Molecular Weight: 811.24
• Product Categories: Organic Building Blocks;Sulfides/Disulfides;Sulfur Compounds
• Mol File: 127022-77-9.mol
• Article Data: 6

Chemical Properties

• Melting Point: 125-127 °C(lit.)
• Boiling Point: 800.1 °C at 760 mmHg
• Flash Point: 427.6 °C
• Appearance: /
• Density: 1.3 g/cm³
• Vapor Pressure: 1.29E-24mmHg at 25°C
• Refractive Index: 1.741
• CAS DataBase Reference: HEXAKIS(BENZYLTHIO)BENZENE(CAS DataBase Reference)
• NIST Chemistry Reference: HEXAKIS(BENZYLTHIO)BENZENE(127022-77-9)
• EPA Substance Registry System: HEXAKIS(BENZYLTHIO)BENZENE(127022-77-9)

Safety Data

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39
• WGK Germany: 3
• Hazardous Substances Data: 127022-77-9(Hazardous Substances Data)

Usage

General Description

Hexakis(benzylthio)benzene is a chemical compound notable for its aromatic properties. Composed of a benzene ring bonded with multiple benzylthio groups, this organic compound exhibits the characteristic stability of aromatic carbonate molecules. It belongs to the category of sulfur-based carbon molecules, often used in various chemical and scientific research processes. The specific properties of hexakis(benzylthio)benzene, such as its solubility, reactivity, melting point or boiling point, largely depends on environmental factors like temperature and pressure as well as its interactions with other substances. Its various applications derive from its chemical structure, characterized by high electron density and delocalized π electrons.

InChI:InChI=1/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

Upstream product

• 100-39-0 benzyl bromide 
• 110431-65-7 Hexa-natrium-benzen-hexathiolat 
• 118-74-1 hexachlorobenzene 
• 3492-64-6 sodium benzylmercaptide 
• 100-53-8 phenylmethanethiol 

Downstream Products

• 62968-45-0 hexamercaptobenzene 
• 110431-65-7 Hexa-natrium-benzen-hexathiolat 

Relevant articles and documents

High Sulfur Content Material with Stable Cycling in Lithium-Sulfur Batteries

We demonstrate a novel crosslinked disulfide system as a cathode material for Li-S cells that is designed with the two criteria of having only a single point of S?S scission and maximizing the ratio of S?S to the electrochemically inactive framework. The

A Theoretical and Structural Investigation of Thiocarbon Anions

Density functional theory energies, geometries, and population analyses as well as nucleus-independent chemical shifts (NICS) have been used to investigate the structural and magnetic evidence for cyclic CnS n2- and CnSn (n = 3-6) electron delocalization. Localized molecular orbital contributions to NICS, computed by the individual gauge for localized orbitals method, dissect π effects from the σ single bonds and lone pair influences. CnS n2- (n = 3-5) structures in Dnh symmetry are minima. Their aromaticity decreases with increasing ring size. C 3S32- is both σ and π aromatic, while C4S42- and C5S5 2- are much less aromatic. NICS(0)π, the C-C(π) contribution to NICS(0) (i.e., at the ring center), decreases gradually with ring size. In contrast, cyclic C6S62- prefers D2h symmetry due to the balance between aromaticity, strain energy, and the S-S bond energies and is as aromatic as benzene. The theoretical prediction that C6S66- has D6h minima was confirmed by X-ray structure analysis. Comparisons between thiocarbons and oxocarbons based on dissected NICS analysis show that CnSn 2- (n = 3-5) and C6S66- are less aromatic in Dnh symmetry than their oxocarbon analogues.