CAS No.883065-90-5,4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2,4-dihydro-5-[(5-nitro-2-thiazolyl)thio]-3H-1,2,4-triazol-3-one Suppliers,MSDS download

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Molecular Structure:
CAS No.:	883065-90-5
Name:	4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2,4-dihydro-5-[(5-nitro-2-thiazolyl)thio]-3H-1,2,4-triazol-3-one

Formula:	C₁₃H₉N₅O₅S₂
Molecular Weight:	379.3711
Synonyms:	3H-1,2,4-Triazol-3-one, 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dihydro-5-[(5-nitro-2-thiazolyl)thio]-; 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4,5-dihydro-1H-1,2,4-triazol-5-one; 4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
Density:	1.922g/cm³
Boiling Point:	705.721 °C at 760 mmHg
Flash Point:	380.606 °C
PSA:	181.39000
LogP:	2.37090

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Specification

The BI 78D3, with CAS registry number 883065-90-5, has the systematic name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(5-nitrothiazol-2-yl)sulfanyl-1,2,4-triazol-3-ol. This chemical should be stored at the temperature of +4°C. And the chemical formula of this chemical is C₁₃H₉N₅O₅S₂.

Physical properties of BI 78D3: (1)ACD/LogP: 3.78; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.447; (4)ACD/LogD (pH 7.4): 1.847; (5)ACD/BCF (pH 5.5): 204.245; (6)ACD/BCF (pH 7.4): 5.13; (7)ACD/KOC (pH 5.5): 1261.74; (8)ACD/KOC (pH 7.4): 31.69; (9)#H bond acceptors: 10; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 181.65 Å²; (13)Index of Refraction: 1.879; (14)Molar Refractivity: 90.29 cm³; (15)Molar Volume: 197.385 cm³; (16)Polarizability: 35.794×10^-24cm³; (17)Surface Tension: 96.699 dyne/cm; (18)Density: 1.922 g/cm³; (19)Flash Point: 380.606 °C; (20)Enthalpy of Vaporization: 106.937 kJ/mol; (21)Boiling Point: 705.721 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c(cc1n3c(nnc3Sc4ncc(s4)N(=O)=O)O)OCCO2
(2)InChI: InChI=1/C13H9N5O5S2/c19-11-15-16-12(25-13-14-6-10(24-13)18(20)21)17(11)7-1-2-8-9(5-7)23-4-3-22-8/h1-2,5-6H,3-4H2,(H,15,19)
(3)InChIKey: QFRLDZGQEZCCJZ-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C13H9N5O5S2/c19-11-15-16-12(25-13-14-6-10(24-13)18(20)21)17(11)7-1-2-8-9(5-7)23-4-3-22-8/h1-2,5-6H,3-4H2,(H,15,19)
(5)Std. InChIKey: QFRLDZGQEZCCJZ-UHFFFAOYSA-N