1,3-Benzenedithiol

Product Information

Molecular Formula:
C6H6S2
Molecular Weight:
142.24
Description
1,3-Benzenedithiol (CAS# 626-04-0) is a useful research chemical.
Synonyms
benzene-1,3-dithiol
IUPAC Name
benzene-1,3-dithiol
Canonical SMILES
C1=CC(=CC(=C1)S)S
InChI
InChI=1S/C6H6S2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
InChI Key
ZWOASCVFHSYHOB-UHFFFAOYSA-N
Boiling Point
128-129 ℃16 mmHg (lit.)
Melting Point
24-25 ℃ (lit.)
Flash Point
>230 °F
Purity
> 95.0 % (GC)
Density
1.24 g/cm3
Appearance
White or colorless to light yellow powder to lump to clear liquid
Refractive Index
1.6625
LogP
2.26400

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, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P332+P313, P362, P363, P403+P233, P405, and P501
Signal Word
Danger

Computed Properties

XLogP3
2.2
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
64.9
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-113991241-A Multifunctional film for energy storage device and preparation method thereof 2021-09-27
CN-113736447-A Composition, preparation method of composition, quantum dot light-emitting device and display panel 2021-08-18
CN-113410452-A Modified zinc cathode and preparation method and application thereof 2021-06-17
JP-2022022973-A Adhesives and adhesive sheets 2021-04-23
CN-113321971-A Photo-curing ink and preparation method thereof 2021-04-13
JP-2021080483-A Complex 2021-03-04

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)
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)
20377200 2010-05-12 Performance enhancement of hybrid solar cells through chemical vapor annealing Nano letters
19632144 2009-10-01 Self-assembled dynamics of silver nanoparticles and self-assembled dynamics of 1,4-benzenedithiol adsorbed on silver nanoparticles: Surface-enhanced Raman scattering study Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
18668492 2008-08-25 Adsorption of 1,3-benzenedithiol and 1,3-benzenedimethanethiol on gold surfaces Chemphyschem : a European journal of chemical physics and physical chemistry
18257527 2008-03-01 Acrylate end-capped poly(ester-carbonate) and poly(ether-ester)s for polymer-on-multielectrode array devices: synthesis, photocuring, and biocompatibility Biomacromolecules
17090069 2006-11-01 Molecular origins of conduction channels observed in shot-noise measurements Nano letters
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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