1,4-Benzenedithiol

Product Information

Molecular Formula:
C6H6S2
Molecular Weight:
142.23
Description
1,4-Benzenedithiol is a chemical compound applied in biomedicine for developing advanced targeted drug delivery systems. Notably, it's used to functionalize gold nanoparticles which can act as carriers for chemotherapy agents, enhancing the effectiveness of cancer treatment.
Synonyms
P-BDT; DITHIOHYDROQUINONE; 1,4-BENZENEDITHIOL; 1,4-Dimercaptobenzene~Dithiohydroquinone; 1,4-Benzenedithiol,95%; 1,4-Benzenendithiol; 1,4-dimercaptobenzene; p-Benzenedithiol
IUPAC Name
benzene-1,4-dithiol
Canonical SMILES
Sc1ccc(S)cc1
InChI
InChI=1S/C6H6S2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
InChI Key
WYLQRHZSKIDFEP-UHFFFAOYSA-N
Boiling Point
243.3ºC at 760 mmHg
Melting Point
90ºC
Purity
>95.0%(T)
Density
1.240±0.06 g/cm3(Predicted)
Appearance
white to light yellow solid
Application
BDT can be used as a cross-linker.
Storage
Keep cold.

Safety Information

Hazards
H302+H312+H332:
Harmful if swallowed.
Harmful in contact with skin.
Harmful if inhaled.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P261:
Avoid breathing dust, fumes, gas, mist, vapours, spray. [As modified by IV ATP].
P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352+P312:
IF ON SKIN:
Wash with plenty of soap and water.
Call a POISON CENTER or doctor/physician if you feel unwell.
P304+P340+P312:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
Call a POISON CENTER or doctor/physician if you feel unwell.
P337+P313:
If eye irritation persists:
Get medical advice/attention.

Computed Properties

XLogP3
2.1
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Exact Mass
141.99109254 g/mol
Monoisotopic Mass
141.99109254 g/mol
Topological Polar Surface Area
2Ų
Heavy Atom Count
8
Formal Charge
0
Complexity
54.9
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

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CN-114100996-A Secondary coating method for steel plate with coating defects 2021-11-23
CN-113980238-A Xylylene diisocyanate composition and preparation method and application thereof 2021-10-27
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CN-113604039-A Flexible cationic hyperbranched polymer/noble metal nanoparticle composite material for protein surface enhanced Raman spectroscopy 2021-08-31
CN-113655104-A Preparation method of glutamic acid biosensor 2021-08-19
CN-113651948-A Preparation method and application of benzoxazine-based modified thiol epoxy curing agent 2021-08-18
CN-113736447-A Composition, preparation method of composition, quantum dot light-emitting device and display panel 2021-08-18
CN-113267628-A Sperm SP10 protein detection test strip and quantitative detection method 2021-04-25

Literatures

PMID Publication Date Title Journal
22079805 2012-05-01 Improved sonolytic hydrolysis of peptides in aqueous solution with addition of 1,4-benzenedithiol Ultrasonics sonochemistry
22335340 2012-03-27 Large-scale atomistic simulations of environmental effects on the formation and properties of molecular junctions ACS nano
22187049 2012-02-04 Freezing the self-assembly process of gold nanocrystals Chemical communications (Cambridge, England)
22346798 2012-02-01 catena-Poly[[diaqua-(2,2'-bipyridine-κN,N')zinc]-μ-2,2'-[1,4-phenylene-bis(sulfanedi-yl)]diacetato-κO:O'] Acta crystallographica. Section E, Structure reports online
22136165 2012-01-02 Synthesis, characterization, and calculated electronic structure of the crystalline metal-organic polymers [Hg(SC6H4S)(en)]n and [Pb(SC6H4S)(dien)]n Inorganic chemistry
22070721 2011-12-27 Immobilization of quantum dots via conjugated self-assembled monolayers and their application as a light-controlled sensor for the detection of hydrogen peroxide ACS nano
21982200 2011-10-07 Light triggered detection of aminophenyl phosphate with a quantum dot based enzyme electrode Journal of nanobiotechnology
21805977 2011-09-14 Benzenedithiol: a broad-range single-channel molecular conductor Nano letters
21542081 2011-06-06 Generation of hot spots with silver nanocubes for single-molecule detection by surface-enhanced Raman scattering Angewandte Chemie (International ed. in English)
21434667 2011-04-20 Orbital views of molecular conductance perturbed by anchor units Journal of the American Chemical Society
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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