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MRS 2578

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Name

MRS 2578

EINECS 200-258-5
CAS No. 711019-86-2 Density 1.31g/cm3
PSA 201.20000 LogP 6.13620
Solubility DMSO: ~17 mg/mL Melting Point N/A
Formula C20H20N6S4 Boiling Point 652.7 °C at 760 mmHg
Molecular Weight 472.683 Flash Point 348.5 °C
Transport Information UN 2811 Appearance White solid
Safety 22-26-36/37/39-45 Risk Codes 20/21/22-36/37/38-42
Molecular Structure Molecular Structure of 711019-86-2 (MRS 2578) Hazard Symbols HarmfulXn
Synonyms

N,N''-1,4-BUTANEDIYLBIS[N'-(3-ISOTHIOCYANATOPHENYL)THIOUREA];1,4-DI[3-(3-ISOTHIOCYANATOPHENYL)THIOUREIDO]BUTANE;

 

MRS 2578 Specification

The MRS 2578, with CAS registry number 711019-86-2, has the systematic name of N',N'''-butane-1,4-diylbis[1-(3-isothiocyanatophenyl)(thiourea)]. This chemical is a kind of white solid. And this chemical should be stored at the temperature of 2-8°C. And the chemical formula of this chemical is C20H20N6S4.

Physical properties of MRS 2578: (1)ACD/LogP: 5.10; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.1; (4)ACD/LogD (pH 7.4): 5.1; (5)ACD/BCF (pH 5.5): 4429; (6)ACD/BCF (pH 7.4): 4429.12; (7)ACD/KOC (pH 5.5): 14168.81; (8)ACD/KOC (pH 7.4): 14169.18; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 166.04 Å2; (13)Index of Refraction: 1.686; (14)Molar Refractivity: 137.25 cm3; (15)Molar Volume: 360.3 cm3; (16)Polarizability: 54.41×10-24cm3; (17)Surface Tension: 48.4 dyne/cm; (18)Density: 1.31 g/cm3; (19)Flash Point: 348.5 °C; (20)Enthalpy of Vaporization: 96.16 kJ/mol; (21)Boiling Point: 652.7 °C at 760 mmHg; (22)Vapour Pressure: 6.49E-17 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The MRS 2578 irritates to eyes, respiratory system and skin. And this chemical is toxic by inhalation, in contact with skin and if swallowed. And it may cause sensitization by inhalation, so do not breathe dust. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: S=C(Nc1cc(\N=C=S)ccc1)NCCCCNC(=S)Nc2cc(\N=C=S)ccc2
(2)InChI: InChI=1/C20H20N6S4/c27-13-23-15-5-3-7-17(11-15)25-19(29)21-9-1-2-10-22-20(30)26-18-8-4-6-16(12-18)24-14-28/h3-8,11-12H,1-2,9-10H2,(H2,21,25,29)(H2,22,26,30)
(3)InChIKey: QOHNRGHTJPFMSL-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C20H20N6S4/c27-13-23-15-5-3-7-17(11-15)25-19(29)21-9-1-2-10-22-20(30)26-18-8-4-6-16(12-18)24-14-28/h3-8,11-12H,1-2,9-10H2,(H2,21,25,29)(H2,22,26,30)
(5)Std. InChIKey: QOHNRGHTJPFMSL-UHFFFAOYSA-N

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