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| CAS No.: | 114474-26-9 |
|---|---|
| Name: | 3-(5-PIPERIDIN-4-YL-1,2,4-OXADIAZOL-3-YL)PYRIDINE |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C9H7N3O2 |
| Molecular Weight: | 189.173 |
| Synonyms: | 4-(4-Nitrophenyl)-1H-pyrazole; |
| Density: | 1.184 g/cm3 |
| Melting Point: | 80-83 °C |
| Boiling Point: | 419.3 °C at 760 mmHg |
| Flash Point: | 207.4 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| Safety: | 45 |
| PSA: | 74.50000 |
| LogP: | 2.50810 |
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Specification
The 1H-Pyrazole, 4-(4-nitrophenyl)-, with the CAS registry number of 114474-26-9, is also known as 4-(4-Nitrophenyl)pyrazole. This chemical's molecular formula is C9H7N3O2 and molecular weight is 189.1708. What's more, its systematic name is called 4-(4-Nitrophenyl)-1H-pyrazole. In addition, this chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about 1H-Pyrazole, 4-(4-nitrophenyl)- are: (1)ACD/LogP: 0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.09; (4)ACD/LogD (pH 7.4): -1.37; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.05 Å2; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 62.01 cm3; (15)Molar Volume: 194.4 cm3; (16)Surface Tension: 49.6 dyne/cm; (17)Density: 1.184 g/cm3; (18)Flash Point: 207.4 °C; (19)Enthalpy of Vaporization: 67.3 kJ/mol; (20)Boiling Point: 419.3 °C at 760 mmHg; (21)Vapour Pressure: 3.07E-07 mmHg at 25 °C.
Preparation: this chemical is prepared by 3-Hydroxy-2-(4-nitro-phenyl)-propenal by heating. The reaction needs reagent Hydrazine hydrate and solvent Ethanol. The reaction time is 3 hours. The yield is about 80 %.
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Uses of 1H-Pyrazole, 4-(4-nitrophenyl)-: it is used to produce other chemicals. For example, it is used to produce 4-(p-Aminophenyl)pyrazole. This reaction needs reagents Sn and HCl. The reaction time is 2 hours. The yield is about 70 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: n1cccc(c1)c2nc(on2)C3CCNCC3
(2) InChI: InChI=1/C12H14N4O/c1-2-10(8-14-5-1)11-15-12(17-16-11)9-3-6-13-7-4-9/h1-2,5,8-9,13H,3-4,6-7H2
(3) InChIKey: DYVVZZYZACPGHP-UHFFFAOYAG