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Benzene,1,1'-[1,3-propanediylbis(thio)]bis-

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Name

Benzene,1,1'-[1,3-propanediylbis(thio)]bis-

EINECS N/A
CAS No. 28118-53-8 Density 1.14 g/cm3
PSA 50.60000 LogP 4.96110
Solubility N/A Melting Point N/A
Formula C15H16S2 Boiling Point 430.8 °C at 760 mmHg
Molecular Weight 260.424 Flash Point 194.6 °C
Transport Information N/A Appearance clear slightly yellow liquid
Safety 24/25 Risk Codes 24/25
Molecular Structure Molecular Structure of 28118-53-8 (1,3-BIS(PHENYLTHIO)PROPANE) Hazard Symbols N/A
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-;

Article Data 11

Benzene,1,1'-[1,3-propanediylbis(thio)]bis- 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

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