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1,2-Bis(2-cyanoethylthio)ethane

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Name

1,2-Bis(2-cyanoethylthio)ethane

EINECS N/A
CAS No. 86180-54-3 Density 1.142 g/cm3
PSA 98.18000 LogP 2.28016
Solubility N/A Melting Point 93 °C
Formula C8H12N2S2 Boiling Point 424.3 °C at 760 mmHg
Molecular Weight 200.329 Flash Point 210.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 86180-54-3 (1,2-Bis(2-cyanoethylthio)ethane) Hazard Symbols N/A
Synonyms

3-03-00-00558 (Beilstein Handbook Reference);Propionitrile, beta,beta-(ethylenedithio)di-;3-[2-(2-cyanoethylsulfanyl)ethylsulfanyl]propanenitrile;3,3-(1,2-Ethanediylbis(thio))bispropanenitrile;Propanenitrile, 3,3-(1,2-ethanediylbis(thio))bis-;Propionitrile, 3,3-(ethylenedithio)di-;

Article Data 9

1,2-Bis(2-cyanoethylthio)ethane Specification

The 1,2-Bis(2-cyanoethylthio)ethane is an organic compound with the formula C8H12N2S2. The systematic name of this chemical is 3,3'-(ethane-1,2-diyldisulfanediyl)dipropanenitrile. With the CAS registry number 86180-54-3, it is also named as 3,3'-(1,2-Ethanediylbis(thio))bispropanenitrile. The product's categories are Dinitriles; Dinitriles & Trinitriles.

Physical properties about 1,2-Bis(2-cyanoethylthio)ethane are: (1)ACD/LogP: 0.71; (2)ACD/LogD (pH 5.5): 0.71; (3)ACD/LogD (pH 7.4): 0.71; (4)ACD/BCF (pH 5.5): 2.03; (5)ACD/BCF (pH 7.4): 2.03; (6)ACD/KOC (pH 5.5): 57.87; (7)ACD/KOC (pH 7.4): 57.87; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 7; (10)Polar Surface Area: 98.18 Å2; (11)Index of Refraction: 1.539; (12)Molar Refractivity: 54.93 cm3; (13)Molar Volume: 175.2 cm3; (14)Polarizability: 21.77×10-24cm3; (15)Surface Tension: 50.9 dyne/cm; (16)Density: 1.142 g/cm3; (17)Flash Point: 210.4 °C; (18)Enthalpy of Vaporization: 67.87 kJ/mol; (19)Boiling Point: 424.3 °C at 760 mmHg; (20)Vapour Pressure: 2.09E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by ethane-1,2-dithiol and 3-bromo-propionitrile. This reaction is a kind of Alkylation. This reaction will need reagent Et3N and solvent CH2Cl2. The reaction time is 4 hours with reaction temperature of 20 °C. The yield is about 88%.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCCSCCSCCC#N
(2)InChI: InChI=1/C8H12N2S2/c9-3-1-5-11-7-8-12-6-2-4-10/h1-2,5-8H2
(3)InChIKey: SJYFOHJCZZEPNC-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H12N2S2/c9-3-1-5-11-7-8-12-6-2-4-10/h1-2,5-8H2
(5)Std. InChIKey: SJYFOHJCZZEPNC-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 32, 1953.

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