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Basic Information
CAS No.: 63-61-6
Name: 5-methyl-3-(5-nitrofuran-2-yl)-1,2,4-oxadiazole
Article Data: 4
Molecular Structure:
Molecular Structure of 63-61-6 (5-methyl-3-(5-nitrofuran-2-yl)-1,2,4-oxadiazole)
Formula: C7H5N3O4
Molecular Weight: 195.134
Synonyms: 1,2,4-Oxadiazole,5-methyl-3-(5-nitro-2-furyl)- (7CI,8CI);3-(5-Nitro-2-furyl)-5-methyl-1,2,4-oxadiazole;
Density: 1.446 g/cm3
Boiling Point: 351.9 °C at 760 mmHg
Flash Point: 166.6 °C
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Specification

This chemical is called 1,2,4-Oxadiazole,5-methyl-3-(5-nitro-2-furanyl)-, and its systematic name is 5-methyl-3-(5-nitrofuran-2-yl)-1,2,4-oxadiazole. With the molecular formula of C7H5N3O4, its molecular weight is 195.132. The CAS registry number of this chemical is 63-61-6.

Other characteristics of the 1,2,4-Oxadiazole,5-methyl-3-(5-nitro-2-furanyl)- can be summarised as followings: (1)ACD/LogP: 1.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 1.02; (5)ACD/BCF (pH 5.5): 3.52; (6)ACD/BCF (pH 7.4): 3.52; (7)ACD/KOC (pH 5.5): 85.72; (8)ACD/KOC (pH 7.4): 85.72; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 97.88 Å2; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 42.99 cm3; (15)Molar Volume: 134.8 cm3; (16)Polarizability: 17.04×10-24cm3; (17)Surface Tension: 56.6 dyne/cm; (18)Density: 1.446 g/cm3; (19)Flash Point: 166.6 °C; (20)Enthalpy of Vaporization: 57.31 kJ/mol; (21)Boiling Point: 351.9 °C at 760 mmHg; (22)Vapour Pressure: 8.09E-05 mmHg at 25°C.

Production method of this chemical: The 1,2,4-Oxadiazole,5-methyl-3-(5-nitro-2-furanyl)- could be obtained by the reactants of N-hydroxy-5-nitro-furan-2-carboximidic acid amide and acetonitrile. This reaction needs the reagent of HCl-gas, and the catalyst of ZnCl2. The yield is 88 %. In addition, this reaction should be taken for 1.5 hours with the heating.

The 1,2,4-Oxadiazole,5-methyl-3-(5-nitro-2-furanyl)- could be obtained by the reactants of N-hydroxy-5-nitro-furan-2-carboximidic acid amide and acetonitrile

You can still convert the following datas into molecular structure:  
1.SMILES: [O-][N+](=O)c2oc(c1nc(on1)C)cc2
2.InChI: InChI=1/C7H5N3O4/c1-4-8-7(9-14-4)5-2-3-6(13-5)10(11)12/h2-3H,1H3
3.InChIKey: YLMXXNURLLFSTQ-UHFFFAOYAQ