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Hexakis(benzylthio)benzene is a chemical compound with aromatic properties, characterized by a benzene ring bonded with multiple benzylthio groups. It is a sulfur-based carbon molecule known for its stability, similar to that of aromatic carbonate molecules. This organic compound is utilized in various chemical and scientific research processes, with its solubility, reactivity, melting point, and boiling point being influenced by environmental factors and interactions with other substances.

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  • 127022-77-9 Structure
  • Basic information

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

    1. Melting Point: 125-127 °C(lit.)
    2. Boiling Point: 800.1 °C at 760 mmHg
    3. Flash Point: 427.6 °C
    4. Appearance: /
    5. Density: 1.3 g/cm3
    6. Vapor Pressure: 1.29E-24mmHg at 25°C
    7. Refractive Index: 1.741
    8. Storage Temp.: N/A
    9. Solubility: N/A
    10. CAS DataBase Reference: HEXAKIS(BENZYLTHIO)BENZENE(CAS DataBase Reference)
    11. NIST Chemistry Reference: HEXAKIS(BENZYLTHIO)BENZENE(127022-77-9)
    12. EPA Substance Registry System: HEXAKIS(BENZYLTHIO)BENZENE(127022-77-9)
  • Safety Data

    1. Hazard Codes: Xi
    2. Statements: 36/37/38
    3. Safety Statements: 26-37/39
    4. WGK Germany: 3
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 127022-77-9(Hazardous Substances Data)

127022-77-9 Usage

Uses

Used in Chemical Research:
Hexakis(benzylthio)benzene is used as a research compound for its unique chemical structure, which features high electron density and delocalized π electrons. This makes it valuable in the study of aromatic chemistry and the development of new chemical reactions.
Used in Pharmaceutical Industry:
In the pharmaceutical industry, hexakis(benzylthio)benzene is used as a potential therapeutic agent or as a building block for the synthesis of drug molecules. Its sulfur-based structure may contribute to the development of novel compounds with specific biological activities.
Used in Material Science:
Hexakis(benzylthio)benzene is employed in material science as a component in the design and synthesis of new materials with tailored properties. Its aromatic and sulfur-based nature may lead to the creation of materials with unique electronic, optical, or mechanical characteristics.
Used in Environmental Applications:
Hexakis(benzylthio)benzene may be used in environmental applications, such as in the development of sensors or catalysts for detecting or remediating pollutants. Its chemical reactivity and stability could be harnessed to create innovative solutions for environmental challenges.

Check Digit Verification of cas no

The CAS Registry Mumber 127022-77-9 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,2,7,0,2 and 2 respectively; the second part has 2 digits, 7 and 7 respectively.
Calculate Digit Verification of CAS Registry Number 127022-77:
(8*1)+(7*2)+(6*7)+(5*0)+(4*2)+(3*2)+(2*7)+(1*7)=99
99 % 10 = 9
So 127022-77-9 is a valid CAS Registry Number.
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

127022-77-9SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name 1,2,3,4,5,6-hexakis(benzylsulfanyl)benzene

1.2 Other means of identification

Product number -
Other names Hexakis-benzylthio-benzen

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:127022-77-9 SDS

127022-77-9Relevant articles and documents

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

Preefer, Molleigh B.,Oschmann, Bernd,Hawker, Craig J.,Seshadri, Ram,Wudl, Fred

, p. 15118 - 15122 (2017)

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

Tris(thioacetals) from benzene hexathiol: Towards covalent self-assembly

Sutton, Liam R.,Donaubauer, Wolfgang A.,Hampel, Frank,Hirsch, Andreas

, p. 1758 - 1759 (2004)

Mixtures of isomers are available from the reaction of benzene hexathiol with three equivalents of p-tolualdehyde and kinetic traps avoided under the reported catalytic conditions, establishing tris(thioacetals) as potential building blocks for covalently self-assembled complex structures.

A Theoretical and Structural Investigation of Thiocarbon Anions

Chen, Zhongfang,Sutton, Liam R.,Moran, Damian,Hirsch, Andreas,Thiel, Walter,Von Rague Schleyer, Paul

, p. 8808 - 8814 (2007/10/03)

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.

Benzenehexathiol as a Template Rim for a Golden Wheel: Synthesis and Structure of 6>

Yip, Hon Kay,Schier, Annette,Riede, Juergen,Schmidbaur, Hubert

, p. 2333 - 2334 (2007/10/02)

The reaction of benzenehexathiol, C6(SH)6, with in the presence of triethylamine gave the hexanuclear gold(I) compound 6> whose structure has been determined; the hexagon of the central benzene carbon atoms is surrounded by a hexagon of sulfur atoms, followed by a hexagon of gold atoms and the wheel-like structure is completed by six peripheral phosphine ligands with interlocked aryl groups.

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