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1,3,5-Triazine,2,4,6-tris(methylthio)-

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  • Name 1,3,5-Triazine,2,4,6-tris(methylthio)-
  • EINECSN/A
  • CAS No. 5759-58-0
  • Density1.37g/cm3
  • PSA114.57000
  • LogP2.03730
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC6H9N3S3
  • Boiling Point436.4 °C at 760 mmHg
  • Molecular Weight219.356
  • Flash Point217.7 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 5759-58-0 (2,4,6-TRIS(METHYLTHIO)-1,3,5-TRIAZINE)
  • Hazard SymbolsIrritantXi
  • SynonymsIrritantXi

1,3,5-Triazine,2,4,6-tris(methylthio)- Specification

The 1,3,5-Triazine,2,4,6-tris(methylthio)-, with CAS registry number 5759-58-0, has the systematic name of 2,4,6-tris(methylsulfanyl)-1,3,5-triazine. Besides this, it is also called 2,4,6-tris(methylthio)-s-triazin. And the chemical formula of this chemical is C6H9N3S3.

Physical properties of 1,3,5-Triazine,2,4,6-tris(methylthio)-: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.07; (4)ACD/LogD (pH 7.4): 2.07; (5)ACD/BCF (pH 5.5): 22.03; (6)ACD/BCF (pH 7.4): 22.03; (7)ACD/KOC (pH 5.5): 318.33; (8)ACD/KOC (pH 7.4): 318.33; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 114.57 Å2; (13)Index of Refraction: 1.649; (14)Molar Refractivity: 58.06 cm3; (15)Molar Volume: 159.3 cm3; (16)Polarizability: 23.01×10-24cm3; (17)Surface Tension: 71.9 dyne/cm; (18)Density: 1.37 g/cm3; (19)Flash Point: 217.7 °C; (20)Enthalpy of Vaporization: 66.61 kJ/mol; (21)Boiling Point: 436.4 °C at 760 mmHg; (22)Vapour Pressure: 2.07E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S(c1nc(SC)nc(SC)n1)C
(2)InChI: InChI=1/C6H9N3S3/c1-10-4-7-5(11-2)9-6(8-4)12-3/h1-3H3
(3)InChIKey: KMWQATAKCGOGFB-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C6H9N3S3/c1-10-4-7-5(11-2)9-6(8-4)12-3/h1-3H3
(5)Std. InChIKey: KMWQATAKCGOGFB-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 18mg/kg (18mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01925,

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