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28118-53-8

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Basic Information
CAS No.: 28118-53-8
Name: 1,3-BIS(PHENYLTHIO)PROPANE
Article Data: 11
Molecular Structure:
Molecular Structure of 28118-53-8 (1,3-BIS(PHENYLTHIO)PROPANE)
Formula: C15H16S2
Molecular Weight: 260.424
Synonyms: Propane,1,3-bis(phenylthio)- (6CI,7CI,8CI);1,3-Bis(phenylsulfanyl)propane;1,3-Bis(phenylthio)propane;1,1'-(propane-1,3-diyldisulfanediyl)dibenzene;1,1'-(Propane-1,3-diyldisulfanediyl)dibenzene;benzene, 1,1'-[1,3-propanediylbis(thio)]bis-;
Density: 1.14 g/cm3
Boiling Point: 430.8 °C at 760 mmHg
Flash Point: 194.6 °C
Appearance: clear slightly yellow liquid
Risk Codes: 24/25
Safety: 24/25
PSA: 50.60000
LogP: 4.96110
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Specification

The Benzene,1,1'-[1,3-propanediylbis(thio)]bis-, with the CAS registry number 28118-53-8, has the systematic name of 1,1'-(propane-1,3-diyldisulfanediyl)dibenzene. It is a kind of clear slightly yellow liquid, and the molecular formula of the chemical is C15H16S2. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.

The characteristics of Benzene,1,1'-[1,3-propanediylbis(thio)]bis- are as followings: (1)ACD/LogP: 5.40; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.4; (4)ACD/LogD (pH 7.4): 5.4; (5)ACD/BCF (pH 5.5): 7483.32; (6)ACD/BCF (pH 7.4): 7483.32; (7)ACD/KOC (pH 5.5): 20638; (8)ACD/KOC (pH 7.4): 20638; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 50.6 Å2; (13)Index of Refraction: 1.633; (14)Molar Refractivity: 81.38 cm3; (15)Molar Volume: 227.6 cm3; (16)Polarizability: 32.26×10-24cm3; (17)Surface Tension: 49 dyne/cm; (18)Density: 1.14 g/cm3; (19)Flash Point: 194.6 °C; (20)Enthalpy of Vaporization: 65.98 kJ/mol; (21)Boiling Point: 430.8 °C at 760 mmHg; (22)Vapour Pressure: 3.17E-07 mmHg at 25°C. 

Uses of Benzene,1,1'-[1,3-propanediylbis(thio)]bis-: It can react with heptanal to produce 1-(1-phenylsulfanyl-cyclopropyl)-heptan-1-ol. This reaction will need reagent n-butyllithium and CuI, and the menstruum tetrahydrofuran. The reaction temperature is 0°C, and the yield is about 59%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S(c1ccccc1)CCCSc2ccccc2
(2)InChI: InChI=1/C15H16S2/c1-3-8-14(9-4-1)16-12-7-13-17-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
(3)InChIKey: YNNYXLLXSONLCU-UHFFFAOYAX