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Cas Database |
| Name |
1,3-Benzenedithiol |
EINECS | 210-925-3 |
| CAS No. | 626-04-0 | Density | 1.24 g/cm3 |
| PSA | 77.60000 | LogP | 2.26400 |
| Solubility | N/A | 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 | N/A | 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; |
Article Data | 14 |
1,3-Benzenedithiol Synthetic route
- 50667-85-1
1,3-Bis-(dimethylcarbamoylthio)-benzol
- 626-04-0
3-mercaptothiophenol
| Conditions | Yield |
|---|---|
| With potassium hydroxide In ethylene glycol for 1h; Heating; | 98.5% |
| With potassium hydroxide In methanol Heating; |
| 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
| Conditions | Yield |
|---|---|
| With sodium isopropanethiolate; sodium 1.) HMPA, 2.) 100 deg C; Yield given. Multistep reaction; |
- 626-04-0
3-mercaptothiophenol
- 4101-68-2
1,10-dibromodecane
- 75703-91-2
2,4-Benzo-1,5-dithiacyclopentadec-2-ene
| 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
| 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% |
| 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% |
| 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% |
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%.
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%.
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
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