2,5-di-(4-methylphenyl)-1,3-4-oxadiazole

The 1,3,4-Oxadiazole,2,5-bis(4-methylphenyl)-, with the CAS registry number 2491-91-0, is also known as 2,5-Di-(4-methylphenyl)-1,3-4-oxadiazole. This chemical's molecular formula is C₁₆H₁₄N₂O and molecular weight is 250.30. What's more, its systematic name is 2,5-Bis(4-methylphenyl)-1,3,4-oxadiazole. Its classification code is Reproductive Effect.

Physical properties of 1,3,4-Oxadiazole,2,5-bis(4-methylphenyl)- are: (1)ACD/LogP: 5.07; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.07; (4)ACD/LogD (pH 7.4): 5.07; (5)ACD/BCF (pH 5.5): 4192.93; (6)ACD/BCF (pH 7.4): 4192.93; (7)ACD/KOC (pH 5.5): 13633.02; (8)ACD/KOC (pH 7.4): 13633.02; (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: 1.577; (14)Molar Refractivity: 73.56 cm³; (15)Molar Volume: 221.7 cm³; (16)Polarizability: 29.16×10^-24cm³; (17)Surface Tension: 44 dyne/cm; (18)Density: 1.128 g/cm³; (19)Flash Point: 189.3 °C; (20)Enthalpy of Vaporization: 62.43 kJ/mol; (21)Boiling Point: 399 °C at 760 mmHg; (22)Vapour Pressure: 3.26E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by N,N'-di-p-toluoyl-hydrazine by heating. This reaction will need reagents SOCl₂ and pyridine with the reaction time of 2 hours. The yield is about 78%.

Uses of 1,3,4-Oxadiazole,2,5-bis(4-methylphenyl)-: it can be used to produce 2,5-bis-(4-bromomethyl-phenyl)-[1,3,4]oxadiazole at the temperature of 85 °C. It will need reagents N-bromosuccinimide, benzoyl peroxide and solvent benzene with the reaction time of 3 hours. The yield is about 34%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=C(C=C1)C2=NN=C(O2)C3=CC=C(C=C3)C
(2)InChI: InChI=1S/C16H14N2O/c1-11-3-7-13(8-4-11)15-17-18-16(19-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3
(3)InChIKey: XYCVDMCFWPHYNZ-UHFFFAOYSA-N