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CAS No.: | 725-12-2 |
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Name: | 2,5-DIPHENYL-1,3,4-OXADIAZOLE |
Article Data: | 220 |
Molecular Structure: | |
Formula: | C14H10N2O |
Molecular Weight: | 222.246 |
Synonyms: | NSC 53152;PPD;PPD (scintillator);2,5-Diphenyl-1,3,4-oxadiazole;2,5-Diphenyloxadiazole;2,5-Bisphenyl-1,3,4-oxadiazole; |
EINECS: | 211-968-0 |
Density: | 1.174 g/cm3 |
Melting Point: | 138-140 °C(lit.) |
Boiling Point: | 387.3 °C at 760 mmHg |
Flash Point: | 182.7 °C |
Solubility: | chloroform: 0.1 g/mL, clear |
Appearance: | white solid |
Hazard Symbols: | Xn,Xi |
Risk Codes: | 22-36/37/38 |
Safety: | 22-24/25-36/37-26 |
PSA: | 38.92000 |
LogP: | 3.40360 |
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The 1,3,4-Oxadiazole,2,5-diphenyl-, with the CAS registry number 725-12-2, is also known as 2,5-Diphenyloxadiazole. Its EINECS number is 211-968-0. It belongs to the product categories of Scintillators; Electroluminescence; Functional Materials. This chemical's molecular formula is C14H10N2O and molecular weight is 222.24. What's more, its systematic name is 2,5-Diphenyl-1,3,4-oxadiazole. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. What's more, it should be protected from oxides.
Physical properties of 1,3,4-Oxadiazole,2,5-diphenyl- are: (1)ACD/LogP: 4.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.15; (4)ACD/LogD (pH 7.4): 4.15; (5)ACD/BCF (pH 5.5): 837.92; (6)ACD/BCF (pH 7.4): 837.92; (7)ACD/KOC (pH 5.5): 4305.55; (8)ACD/KOC (pH 7.4): 4305.55; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.92 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 63.91 cm3; (15)Molar Volume: 189.2 cm3; (16)Polarizability: 25.33×10-24cm3; (17)Surface Tension: 47.2 dyne/cm; (18)Density: 1.174 g/cm3; (19)Flash Point: 182.7 °C; (20)Enthalpy of Vaporization: 61.15 kJ/mol; (21)Boiling Point: 387.3 °C at 760 mmHg; (22)Vapour Pressure: 7.41E-06 mmHg at 25°C.
Preparation: this chemical can be prepared by benzoyl chloride at the temperature of 130 °C. This reaction will need reagent hydrazine hydrate and solvent dioxane with the reaction time of 2.5 hours. The yield is about 98%.
Uses of 1,3,4-Oxadiazole,2,5-diphenyl-: it can be used to produce 2,5-diphenyl-[1,3,4]thiadiazole at the temperature of 120 - 150 °C. It will need reagent thiourea and solvent tetrahydrofuran. The yield is about 65%.
When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you can't breathe dust and you should avoid your skin and eyes contacting with it. What's more, you need wear suitable protective clothing, gloves while using it.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C2=NN=C(O2)C3=CC=CC=C3
(2)InChI: InChI=1S/C14H10N2O/c1-3-7-11(8-4-1)13-15-16-14(17-13)12-9-5-2-6-10-12/h1-10H
(3)InChIKey: DCJKUXYSYJBBRD-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01715, | |
mouse | LD50 | oral | 888mg/kg (888mg/kg) | Pharmazie. Vol. 39, Pg. 858, 1984. |