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| CAS No.: | 53787-05-6 |
|---|---|
| Name: | 2-Chloroethyl cyclohexyl sulphide |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C8H15ClS |
| Molecular Weight: | 178.72 |
| Synonyms: | Cyclohexane, [(2-chloroethyl)thio]-; |
| Density: | 1.061 g/cm3 |
| Boiling Point: | 259.997 °C at 760 mmHg |
| Flash Point: | 109.366 °C |
| PSA: | 25.30000 |
| LogP: | 3.29110 |
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Specification
The 2-Chloroethyl cyclohexyl sulphide, with the CAS registry number 53787-05-6, is also known as Cyclohexane, [(2-chloroethyl)thio]-. This chemical's molecular formula is C8H15ClS and molecular weight is 178.72. What's more, its systematic name is [(2-Chloroethyl)sulfanyl]cyclohexane.
Physical properties about 2-Chloroethyl cyclohexyl sulphide are: (1)ACD/LogP: 3.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 266; (6)ACD/BCF (pH 7.4): 266; (7)ACD/KOC (pH 5.5): 1893; (8)ACD/KOC (pH 7.4): 1893; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 25.3 Å2; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 49.867 cm3; (15)Molar Volume: 168.483 cm3; (16)Polarizability: 19.769×10-24 cm3; (17)Surface Tension: 35.116 dyne/cm; (18)Density: 1.061 g/cm3; (19)Flash Point: 109.366 °C; (20)Enthalpy of Vaporization: 47.758 kJ/mol; (21)Boiling Point: 259.997 °C at 760 mmHg; (22)Vapour Pressure: 0.02 mmHg at 25 °C.
Uses of 2-Chloroethyl cyclohexyl sulphide: it is used to produce other chemicals. For example, it is used to produce 4-Amino-1-cyclohexylthioethyl-5-cyanoimidazole by heating. The reaction needs reagent K2CO3. Meanwhile, it needs solvents Tetrahydrofuran and Dimethylformamide. The yield is about 40 %.
You can still convert the following datas into molecular structure:
(1) SMILES: ClCCSC1CCCCC1
(2) InChI: InChI=1/C8H15ClS/c9-6-7-10-8-4-2-1-3-5-8/h8H,1-7H2
(3) InChIKey: VAAOBUYKGQIDFC-UHFFFAOYAB