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| CAS No.: | 17527-79-6 |
|---|---|
| Name: | BIS(4-MERCAPTOPHENYL) ETHER |
| Molecular Structure: | |
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| Formula: | C12H10OS2 |
| Molecular Weight: | 234.343 |
| Synonyms: | Benzenethiol,4,4'-oxydi- (6CI,8CI);4,4'-Dimercaptodiphenyl ether;4,4'-Oxybis(benzenethiol);4,4'-Oxybis(thiophenol);4,4'-Oxydi(benzenethiol);Bis(4-mercaptophenyl) ether; |
| Density: | 1.265 g/cm3 |
| Melting Point: | 103-104 °C |
| Boiling Point: | 362 °C at 760 mmHg |
| Flash Point: | 172.7 °C |
| PSA: | 86.83000 |
| LogP: | 4.05630 |
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Specification
This chemical is called Bis(4-mercaptophenyl) ether, and its IUPAC name is 4-(4-sulfanylphenoxy)benzenethiol. With the molecular formula of C12H10OS2, its molecular weight is 234.34. The CAS registry number of this chemical is 17527-79-6.
Other characteristics of the Bis(4-mercaptophenyl) ether can be summarised as followings: (1)ACD/LogP: 4.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.79; (4)ACD/LogD (pH 7.4): 3.29; (5)ACD/BCF (pH 5.5): 2468.2; (6)ACD/BCF (pH 7.4): 78.07; (7)ACD/KOC (pH 5.5): 8871.91; (8)ACD/KOC (pH 7.4): 280.64; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 59.83 Å2; (13)Index of Refraction: 1.668; (14)Molar Refractivity: 69.04 cm3; (15)Molar Volume: 185.2 cm3; (16)Polarizability: 27.37×10-24cm3; (17)Surface Tension: 51.1 dyne/cm; (18)Density: 1.265 g/cm3; (19)Flash Point: 172.7 °C; (20)Enthalpy of Vaporization: 58.4 kJ/mol; (21)Boiling Point: 362 °C at 760 mmHg; (22)Vapour Pressure: 4.15E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O(c1ccc(S)cc1)c2ccc(S)cc2
2.InChI: InChI=1/C12H10OS2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14-15H
3.InChIKey: WREGWRFRXHKFGE-UHFFFAOYAK