5-METHYL-3-PHENYL-1,2,4-OXADIAZOLE

The 1, 2, 4-Oxadiazole, 5-methyl-3-phenyl-, with the CAS registry number of 1198-98-7, is also known as 1, 2, 4-Oxadiazole, 5-methyl-3-phenyl- (8CI)(9CI). This chemical's molecular formula is C₉H₈N₂O and molecular weight is 160.17. What's more, its IUPAC name is 5-Methyl-3-phenyl-1, 2, 4-oxadiazole. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, you should ensure the work place is well-ventilated.

Physical properties about 1, 2, 4-Oxadiazole, 5-methyl-3-phenyl- are: (1)ACD/LogP: 2.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.28; (4)ACD/LogD (pH 7.4): 2.28; (5)ACD/BCF (pH 5.5): 31.82; (6)ACD/BCF (pH 7.4): 31.82; (7)ACD/KOC (pH 5.5): 414.26; (8)ACD/KOC (pH 7.4): 414.26; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.92 Å²; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 44.15 cm³; (15)Molar Volume: 140.2 cm³; (16)Surface Tension: 43.6 dyne/cm; (17)Density: 1.142 g/cm³; (18)Flash Point: 126 °C; (19)Enthalpy of Vaporization: 49.9 kJ/mol; (20)Boiling Point: 281.1 °C at 760 mmHg; (21)Vapour Pressure: 0.00618 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of Acetic acid anhydride with N-Hydroxy-benzamidine by heating. The yield is about 85 %.

Uses of 1, 2, 4-Oxadiazole, 5-methyl-3-phenyl-: it is used to produce other chemicals. For example, it is used to produce 4-(trans-2-Butenyl)-5-methyl-3-phenyl-4H-1, 2, 4-triazole by heating. The reaction needs solvent Toluene. The reaction time is 7 days. The yield is about 48 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: n1c(onc1c2ccccc2)C
(2) InChI: InChI=1/C9H8N2O/c1-7-10-9(11-12-7)8-5-3-2-4-6-8/h2-6H,1H3
(3) InChIKey: VRRLZUXQTZOCKJ-UHFFFAOYAG