Product Name

  • 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

  • EINECS
  • CAS No. 883065-90-5
  • Density 1.922g/cm3
  • Solubility
  • Melting Point
  • Formula C13H9N5O5S2
  • Boiling Point 705.721 °C at 760 mmHg
  • Molecular Weight 379.3711
  • Flash Point 380.606 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 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)
  • Hazard Symbols
  • 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
  • PSA 181.39000
  • LogP 2.37090

BI 78D3 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

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