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| CAS No.: | 59843-77-5 |
|---|---|
| Name: | 3-(3-Nitrophenyl)pyrazole |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C9H7N3O2 |
| Molecular Weight: | 189.173 |
| Synonyms: | 3-(3-NITROPHENYL)PYRAZOLE;3-(3-NITRO-PHENYL)-1H-PYRAZOLE;BUTTPARK 15\04-53;1-Nitro-3-(1H-pyrazol-3-yl)benzene, 3-(1H-Pyrazol-3-yl)nitrobenzene |
| Density: | 1.369 g/cm3 |
| Melting Point: | 126-128℃ |
| Boiling Point: | 428.7 °C at 760 mmHg |
| Flash Point: | 213.1 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Irritant:; ">  Irritant:; |
| Safety: | 45 |
| PSA: | 74.50000 |
| LogP: | 2.50810 |
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- Total:29 Page 1 of 1 1
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Specification
The 3-(3-Nitrophenyl)pyrazole is an organic compound with the formula C9H7N3O2. The IUPAC name of this chemical is 5-(3-nitrophenyl)-1H-pyrazole. With the CAS registry number 59843-77-5, it is also named as 1H-Pyrazole, 3-(3-nitrophenyl)-.
Physical properties about 3-(3-Nitrophenyl)pyrazole are: (1)ACD/LogP: 1.61; (2)ACD/LogD (pH 5.5): 1.6; (3)ACD/LogD (pH 7.4): 1.6; (4)ACD/BCF (pH 5.5): 9.76; (5)ACD/BCF (pH 7.4): 9.76; (6)ACD/KOC (pH 5.5): 177.8; (7)ACD/KOC (pH 7.4): 177.81; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 63.64 Å2; (12)Index of Refraction: 1.642; (13)Molar Refractivity: 49.91 cm3; (14)Molar Volume: 138.1 cm3; (15)Polarizability: 19.78×10-24cm3; (16)Surface Tension: 63.5 dyne/cm; (17)Density: 1.369 g/cm3; (18)Flash Point: 213.1 °C; (19)Enthalpy of Vaporization: 65.74 kJ/mol; (20)Boiling Point: 428.7 °C at 760 mmHg; (21)Vapour Pressure: 3.72E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cccc(c1)c2ccnn2
(2)InChI: InChI=1/C9H7N3O2/c13-12(14)8-3-1-2-7(6-8)9-4-5-10-11-9/h1-6H,(H,10,11)
(3)InChIKey: RUWXJVIBNZSEQD-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C9H7N3O2/c13-12(14)8-3-1-2-7(6-8)9-4-5-10-11-9/h1-6H,(H,10,11)
(5)Std. InChIKey: RUWXJVIBNZSEQD-UHFFFAOYSA-N