1,3-Benzenedithiol supplier

Name
1,3-Benzenedithiol
EINECS 210-925-3
CAS No. 626-04-0
Article Data14
CAS DataBase
Density 1.24 g/cm³
Solubility
Melting Point 24-25 °C
Formula C₆H₆S₂
Boiling Point 244.3 °C at 760 mmHg
Molecular Weight 142.246
Flash Point 112.7 °C
Transport Information
Appearance colorless liquid or white solid
Safety 26-39
Risk Codes 37/38-41
Molecular Structure
Hazard Symbols Xi
Synonyms m-Benzenedithiol(6CI,7CI,8CI);1,3-Dimercaptobenzene;Dithioresorcinol;Thioresorcinol;
PSA 77.60000
LogP 2.26400

Synthetic route

: 50667-85-1
1,3-Bis-(dimethylcarbamoylthio)-benzol

: 626-04-0
3-mercaptothiophenol

Conditions

Conditions	Yield
With potassium hydroxide In ethylene glycol for 1h; Heating;	98.5%
With potassium hydroxide In methanol Heating;

: 121-47-1
3-aminobenzenesulfonic acid

: 626-04-0
3-mercaptothiophenol

Conditions

Conditions	Yield
Reaktion ueber mehrere Stufen;

: 861601-41-4
1,3-bis-trichloromethylsulfanyl-benzene

: 62-53-3
aniline

A: 626-04-0
3-mercaptothiophenol

B: 101-01-9
N,N',N''-triphenylguanidine

...Expand

: 541-73-1
1,3-Dichlorobenzene

: 626-04-0
3-mercaptothiophenol

Conditions

Conditions	Yield
With sodium isopropanethiolate; sodium 1.) HMPA, 2.) 100 deg C; Yield given. Multistep reaction;

: 585-47-7
benzene-1,3-disulfonyl chloride

tin: tin

hydrochloric acid: hydrochloric acid

: 626-04-0
3-mercaptothiophenol

...Expand

: 7647-01-0
hydrogenchloride

: 585-47-7
benzene-1,3-disulfonyl chloride

zinc: zinc

: 626-04-0
3-mercaptothiophenol

...Expand

: 626-04-0
3-mercaptothiophenol

: 4101-68-2
1,10-dibromodecane

: 75703-91-2
2,4-Benzo-1,5-dithiacyclopentadec-2-ene

Conditions

Conditions	Yield
With caesium carbonate In N,N-dimethyl-formamide at 45 - 50℃;	95%
With caesium carbonate In N,N-dimethyl-formamide at 50℃;	95%

: 626-04-0
3-mercaptothiophenol

: η6-m-chlorotoluene-η5-cyclopentadienyliron hexafluorophosphate

: (η6-phenylene-1,3-dithiobis(3-methylbenzene))bis(η5-cyclopentadienyliron) hexafluorophosphate

Conditions

Conditions	Yield
With potassium carbonate In tetrahydrofuran; N,N-dimethyl-formamide stirring under N2 atmosphere for 16 h at room temperature; filtn. through a sintered glass crucible into a HCl soln., evapn. (reduced pressure), addn. of aq. NH4PF6, filtn., drying (vac.), washing (ether), drying;	95%

: 626-04-0
3-mercaptothiophenol

: 1079-66-9
chloro-diphenylphosphine

: C30H24P2S2

Conditions

Conditions	Yield
Stage #1: 3-mercaptothiophenol With sodium hydride In tetrahydrofuran at 20℃; for 1h; Inert atmosphere; Schlenk technique; Glovebox; Stage #2: chloro-diphenylphosphine In tetrahydrofuran Reflux; Inert atmosphere; Schlenk technique; Glovebox;	95%

: 626-04-0
3-mercaptothiophenol

: diphenyllead(IV) diacetate

: 95151-76-1
{(C6H5)2Pb(C6H4S2)}2

Conditions

Conditions	Yield
In methanol exclusion of light; addn. of soln. of dithiol in abs. methanol to a suspension of Pb compd. in abs. methanol (preparing suspension with ice cooling); sepn. of a yellow compd.;; filtration of ppt. after 1h; washing with methanol or acetone; drying in vac.; elem. anal.;;	93%
In acetone exclusion of light; addn. of soln. of dithiol in acetone to a suspension of Pb compd. in acetone (preparing suspension with ice cooling); sepn. of a yellow compd.;; filtration of ppt. after 1h; washing with methanol or acetone; drying in vac.; elem. anal.;;	93%

: 626-04-0
3-mercaptothiophenol

: 40244-90-4
Chlorodiisopropylphosphane

: C18H32P2S2

Conditions

Conditions	Yield
Stage #1: 3-mercaptothiophenol With sodium hydride In tetrahydrofuran at 20℃; for 1h; Glovebox; Schlenk technique; Inert atmosphere; Stage #2: Chlorodiisopropylphosphane In tetrahydrofuran at 20℃; for 1h; Glovebox; Schlenk technique; Inert atmosphere;	93%

: 626-04-0
3-mercaptothiophenol

: 74-88-4
methyl iodide

: 2388-69-4
1,3-bis(methylthio)benzene

Conditions

Conditions	Yield
With sodium hydroxide In methanol for 3h; Heating;	92%
With potassium carbonate In acetone at 50℃;	88%

: 13755-29-8
sodium tetrafluoroborate

: 626-04-0
3-mercaptothiophenol

: 53317-87-6
tris[triphenylphosphinegold(I)]oxonium tetrafluoroborate

: 448280-28-2
phenylene-1-bis[(triphenylphosphine)gold(I)]sulfonio-3-[(triphenylphosphine)gold(I)]thiolate tetrafluoroborate

Conditions

Conditions	Yield
In dichloromethane byproducts: H2O; a soln. of complex in CH2Cl2 was treated with a soln. of dithiol in CH2Cl2 and a small quantity of NaBF4 at 20°C for 1 h (N2); ppt. was filtered off, crystd. upon addn. of pentane and cooling to -20°C, crystals were dried in vac.; elem. anal.;	92%

...Expand

: 626-04-0
3-mercaptothiophenol

: 107-13-1
acrylonitrile

: 16079-08-6
3,3'-(m-phenylenedithio)dipropionitrile

Conditions

Conditions	Yield
With N-benzyl-trimethylammonium hydroxide In tetrahydrofuran; methanol at -78 - 20℃; Inert atmosphere;	90%
With trimethylamine

: 626-04-0
3-mercaptothiophenol

: [5-(4-tert-Butyl-benzoyl)-2,4-dichloro-phenyl]-(4-tert-butyl-phenyl)-methanone

: 3,5,17,19-tetra(4'-tert-butylbenzoyl)-1,8,15,22-tetrathia[1.1.1.1]metacyclophane

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl acetamide at 100℃;	90%

: 626-04-0
3-mercaptothiophenol

: (η6-chlorobenzene)(η5-cyclopentadienyl)iron(II) hexafluorophosphate

: (η6-phenylene-1,3-dithiobis(benzene))bis(η5-cyclopentadienyliron) hexafluorophosphate

Conditions

Conditions	Yield
With potassium carbonate In tetrahydrofuran; N,N-dimethyl-formamide stirring under N2 atmosphere for 16 h at room temperature; filtn. through a sintered glass crucible into a HCl soln., evapn. (reduced pressure), addn. of aq. NH4PF6, filtn., drying (vac.), washing (ether), drying;	90%

: 626-04-0
3-mercaptothiophenol

: η6-2,6-dimethylchlorobenzene-η5-cyclopentadienyliron hexafluorophosphate

: (η6-phenylene-1,3-dithiobis(2,6-dimethylbenzene))bis(η5-cyclopentadienyliron) hexafluorophosphate

Conditions

Conditions	Yield
With potassium carbonate In tetrahydrofuran; N,N-dimethyl-formamide stirring under N2 atmosphere for 16 h at room temperature; filtn. through a sintered glass crucible into a HCl soln., evapn. (reduced pressure), addn. of aq. NH4PF6, filtn., drying (vac.), washing (ether), drying;	90%

1,3-Benzenedithiol Specification

The 1,3-Benzenedithiol, with the CAS registry number 626-04-0, is also known as 1,3-Dimercaptobenzene. Its EINECS number is 210-925-3. This chemical's molecular formula is C₆H₆S₂ and molecular weight is 142.24. What's more, its IUPAC name is benzene-1,2-dithiol. The product should be sealed and stored in containers with dry inert gas. What's more, it should be protected from oxidants and air.

Physical properties of 1,3-Benzenedithiol are: (1)ACD/LogP: 2.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.76; (4)ACD/LogD (pH 7.4): 1.14 ; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 77.6 Å²; (7)Index of Refraction: 1.665; (8)Molar Refractivity: 42.6 cm³; (9)Molar Volume: 114.6 cm³; (10)Polarizability: 16.88×10^-24cm³; (11)Surface Tension: 49.6 dyne/cm; (12)Density: 1.24 g/cm³; (13)Flash Point: 112.7 °C; (14)Enthalpy of Vaporization: 46.19 kJ/mol; (15)Boiling Point: 244.3 °C at 760 mmHg; (16)Vapour Pressure: 0.0477 mmHg at 25°C.

Preparation of 1,3-Benzenedithiol: this chemical can be prepared by 1,3-Bis-(dimethylcarbamoylthio)-benzol by heating. This reaction will need reagent aq. KOH and solvent ethane-1,2-diol with the reaction time of 1 hour. The yield is about 98.5%.

1,3-Benzenedithiol can be prepared by 1,3-Bis-(dimethylcarbamoylthio)-benzol by heating

Uses of 1,3-Benzenedithiol: it can be used to produce 1,3-bis(-styrylthio)-benzol by heating. It will need reagent sodium and solvent methanol with the reaction time of 20 hours. The yield is about 82%.

1,3-Benzenedithiol can be used to produce 1,3-bis(-styrylthio)-benzol by heating

When you are using this chemical, please be cautious about it as the following:
It is irritating to respiratory system and skin. It has a limited evidence of a carcinogenic effect. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=C1)S)S
(2)InChI: InChI=1S/C6H6S2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
(3)InChIKey: JRNVQLOKVMWBFR-UHFFFAOYSA-N

Product Name

1,3-Benzenedithiol

Synthetic route

1,3-Benzenedithiol Specification

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