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Name |
1,3-Benzenedithiol,4-chloro- |
EINECS | 261-348-9 |
CAS No. | 58593-78-5 | Density | 1.395 g/cm3 |
PSA | 77.60000 | LogP | 2.91740 |
Solubility | N/A | Melting Point |
31°C |
Formula | C6H5ClS2 | Boiling Point | 285.2 °C at 760 mmHg |
Molecular Weight | 176.691 | Flash Point | 115.5 °C |
Transport Information | UN 2810 | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
4-Chloro-1,3-benzenedithiol;4-Chloro-3-mercaptothiophenol;4-Chloro-m-benzenedithiol; |
Article Data | 3 |
The 1,3-Benzenedithiol,4-chloro-, with the CAS registry number 58593-78-5, is also known as 4-Chloro-m-benzenedithiol. Its EINECS number is 261-348-9. This chemical's molecular formula is C6H5ClS2 and molecular weight is 176.69. What's more, its systematic name is 4-chlorobenzene-1,3-dithiol. It should be sealed and stored in a cool, ventilated and dry place with the temperature of 0 - 6 °C.
Physical properties of 1,3-Benzenedithiol,4-chloro- are: (1)ACD/LogP: 3.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.45; (4)ACD/LogD (pH 7.4): 1.25; (5)ACD/BCF (pH 5.5): 191.87; (6)ACD/BCF (pH 7.4): 1.22; (7)ACD/KOC (pH 5.5): 1106.59; (8)ACD/KOC (pH 7.4): 7.01; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 50.6 Å2; (11)Index of Refraction: 1.673; (12)Molar Refractivity: 47.49 cm3; (13)Molar Volume: 126.6 cm3; (14)Polarizability: 18.82×10-24cm3; (15)Surface Tension: 52.1 dyne/cm; (16)Density: 1.395 g/cm3; (17)Flash Point: 115.5 °C; (18)Enthalpy of Vaporization: 50.32 kJ/mol; (19)Boiling Point: 285.2 °C at 760 mmHg; (20)Vapour Pressure: 0.00488 mmHg at 25°C.
Uses of 1,3-Benzenedithiol,4-chloro-: it can be used to produce 4-Chlorphenylen-1,3-bis(N-phenylthiolurethan) at the temperature of 20 °C. It will need solvent diethyl ether with the reaction time of 2 hours. This reaction will also need catalyst triton-B. The yield is about 98%.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(S)cc1S
(2)InChI: InChI=1S/C6H5ClS2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H
(3)InChIKey: HCDLDZCJYMCKQH-UHFFFAOYSA-N