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| CAS No.: | 17534-15-5 |
|---|---|
| Name: | 1,2-Benzenedithiol |
| Article Data: | 32 |
| Molecular Structure: | |
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| Formula: | C6H6S2 |
| Molecular Weight: | 142.246 |
| Synonyms: | o-Benzenedithiol(6CI,7CI,8CI);1,2-Dimercaptobenzene;Dithiopyrocatechol;NSC 623558;Phenylene-1,2-dithiol;o-Dimercaptobenzene; |
| EINECS: | 241-530-4 |
| Density: | 1.24 g/cm3 |
| Melting Point: | 22-24 °C(lit.) |
| Boiling Point: | 239.3 °C at 760 mmHg |
| Flash Point: | 108.6 °C |
| Solubility: | Soluble in water, benzene, ethanol, diethyl ether, ethyl acetate. |
| Appearance: | clear light yellow liquid after melting |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| Transport Information: | UN 2810 |
| PSA: | 77.60000 |
| LogP: | 2.26400 |
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Specification
This chemical is called 1,2-Benzenedithiol, and its systematic name is benzene-1,2-dithiol. With the molecular formula of C6H6S2, its product categories are Charge Transfer Complexes for Organic Metals; Functional Materials; Sulfur Compounds (for Synthesis); Synthetic Organic Chemistry. The CAS registry number of this chemical is 17534-15-5. In addition, this chemical should be sealed in the ventilated and dry place, away from oxides and air.
Other characteristics of the 1,2-Benzenedithiol can be summarised as followings: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.68; (4)ACD/LogD (pH 7.4): 1.32; (5)ACD/BCF (pH 5.5): 58.91; (6)ACD/BCF (pH 7.4): 2.6; (7)ACD/KOC (pH 5.5): 585.75; (8)ACD/KOC (pH 7.4): 25.81; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 77.6 Å2; (13)Index of Refraction: 1.665; (14)Molar Refractivity: 42.6 cm3; (15)Molar Volume: 114.6 cm3; (16)Polarizability: 16.88×10-24cm3; (17)Surface Tension: 49.6 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 108.6 °C; (20)Enthalpy of Vaporization: 45.69 kJ/mol; (21)Boiling Point: 239.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0624 mmHg at 25°C.
The compound is prepared by ortho-lithiation of benzenethiol using butyl lithium followed by sulfidation. It was first prepared from 2-aminobenzenethiol via diazotization. Alternatively, it forms from 1,2-dibromobenzene. The synthesis of this chemcial is as follows:
1. C6H5SH + 2BuLi → C6H4SLi-2-Li; 2. C6H4SLi-2-Li + S → C6H4(SLi)2; 3. C6H4(SLi)2 + 2HCl → C6H4(SH)2 + 2LiCl
Reactions of this chemical: Oxidation mainly affords the polymeric disulfide. Reaction with metal dihalides and metal oxides gives the dithiolate complexes of the formula LnM(S2C6H4) where LnM represents a variety of metal centers, e.g. (C5H5)2Ti. Ketones and aldehydes condense to give the heterocycles called dithianes.
C6H4(SH)2 + RR’CO → C6H4(S)2CRR’ + H2O
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: Sc1ccccc1S
2.InChI: InChI=1/C6H6S2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
3.InChIKey: JRNVQLOKVMWBFR-UHFFFAOYAM