| Identification | |
| Name: | PTAD |
| Synonyms: | 4-Phenyl-1,2,4-triazoline-3,5-dione;4-Phenyl-3H-1,2,4-triazole-3,5(4H)-dione;3H-1,2,4-Triazole-3,5(4H)-dione,4-phenyl-;4-phenyl-1,2,4-triazole-3,5-dione; |
| CAS: | 4233-33-4 |
| EINECS: | 224-191-7 |
| Molecular Formula: | C8H5N3O2 |
| Molecular Weight: | 175.1442 |
| InChI: | InChI=1/C8H5N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H |
| Molecular Structure: |  |
| Properties | |
| Density: | 1.47g/cm3 |
| Refractive index: | 1.701 |
| Specification: |
The 4-Phenyl-1,2,4-triazoline-3,5-dione, with the CAS registry number 4233-33-4 and EINECS registry number 224-191-7, has the systematic name of 4-phenyl-3H-1,2,4-triazole-3,5(4H)-dione. And the molecular formula of the chemical is C8H5N3O2. What's more, while dealing with this chemical, you should be cautious: Do not breathe dust and avoid contact with skin and eyes. The characteristics of this chemical are as followings: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.821; (4)ACD/LogD (pH 7.4): 0.821; (5)ACD/BCF (pH 5.5): 2.475; (6)ACD/BCF (pH 7.4): 2.475; (7)ACD/KOC (pH 5.5): 66.585; (8)ACD/KOC (pH 7.4): 66.585; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 62.1 Å2; (13)Index of Refraction: 1.701; (14)Molar Refractivity: 46.081 cm3; (15)Molar Volume: 119.083 cm3; (16)Polarizability: 18.268×10-24cm3; (17)Surface Tension: 65.373 dyne/cm; (18)Density: 1.471 g/cm3; (19)Flash Point: 113.35 °C; (20)Enthalpy of Vaporization: 50.166 kJ/mol; (21)Boiling Point: 263.812 °C at 760 mmHg; (22)Vapour Pressure: 0.01 mmHg at 25°C. Uses of 4-Phenyl-1,2,4-triazoline-3,5-dione: It can react with 2-vinyl-thiophene to produce 2-phenyl-5,9a-dihydro-thieno[3,2-c][1,2,4]triazolo[1,2-a]pyridazine-1,3-dione. This reaction will need reagent dioxane. The reaction time is 0.5 hours with ambient temperature, and the yield is about 94%. Addtionally, the following datas could be converted into the molecular structure: |
| Safety Data | |
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