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10185-65-6

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Basic Information
CAS No.: 10185-65-6
Name: 5-Ethyl-3-(4-nitrophenyl)-1,2,4-oxadiazole
Article Data: 2
Molecular Structure:
Molecular Structure of 10185-65-6 (5-Ethyl-3-(4-nitrophenyl)-1,2,4-oxadiazole)
Formula: C10H9N3O3
Molecular Weight: 219.2
Synonyms: 3-p-Nitrophenyl-5-ethyl-1,2,4-oxadiazol;5-ethyl-3-(4-nitro-phenyl)-[1,2,4]oxadiazole;3-(4-nitrophenyl)-5-ethyl-1,2,4-oxadiazole;A-4130;
Density: 1.299 g/cm3
Boiling Point: 384.3 °C at 760 mmHg
Flash Point: 186.2 °C
PSA: 84.74000
LogP: 2.73040
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Specification

The IUPAC name of this chemical is 5-Ethyl-3-(4-nitrophenyl)-1,2,4-oxadiazole. The CAS registry number is 10185-65-6. In addition, the molecular formula is C10H9N3O3 and the molecular weight is 219.20. It should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 2.77; (2)ACD/LogD (pH 5.5): 2.77; (3)ACD/LogD (pH 7.4): 2.77; (4)ACD/BCF (pH 5.5): 75.33; (5)ACD/BCF (pH 7.4): 75.33; (6)ACD/KOC (pH 5.5): 767.6; (7)ACD/KOC (pH 7.4): 767.6; (8)#H bond acceptors: 6; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 84.74 Å2; (11)Index of Refraction: 1.571; (12)Molar Refractivity: 55.42 cm3; (13)Molar Volume: 168.6 cm3; (14)Polarizability: 21.97 ×10-24cm3; (15)Surface Tension: 53 dyne/cm; (16)Density: 1.299 g/cm3; (17)Flash Point: 186.2 °C; (18)Enthalpy of Vaporization: 60.81 kJ/mol; (19)Boiling Point: 384.3 °C at 760 mmHg; (20)Vapour Pressure: 9.16E-06 mmHg at 25°C.

Preparation of 5-Ethyl-3-(4-nitrophenyl)-1,2,4-oxadiazole: it can be prepared by propionitrile and 4-nitro-benzaldehyde (E)-oxime. This reaction will need reagent CAN. The reaction time is 1 hour at reaction temperature of 70 °C. The yield is about 73%.

5-Ethyl-3-(4-nitrophenyl)-1,2,4-oxadiazole can be prepared by propionitrile and 4-nitro-benzaldehyde (E)-oxime

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc(c1nc(on1)CC)cc2
(2)InChI: InChI=1/C10H9N3O3/c1-2-9-11-10(12-16-9)7-3-5-8(6-4-7)13(14)15/h3-6H,2H2,1H3
(3)InChIKey: RLXJOMUXHZMTCH-UHFFFAOYAY