Name: 3-(4-NITROPHENYL)PYRAZOLE
SKU: 20583-31-7

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Basic Information

Molecular Structure:
CAS No.:	20583-31-7
Name:	3-(4-NITROPHENYL)PYRAZOLE
Article Data:	16

Formula:	C₉H₇N₃O₂
Molecular Weight:	189.173
Synonyms:	Pyrazole,3(or 5)-(p-nitrophenyl)- (6CI);Pyrazole, 3-(p-nitrophenyl)- (8CI);3-(4-Nitrophenyl)-1H-pyrazole;
Density:	1.369 g/cm³
Melting Point:	195-197 °C
Boiling Point:	430 °C at 760 mmHg
Flash Point:	213.9 °C
Hazard Symbols:	Xi
PSA:	74.50000
LogP:	2.50810

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Specification

The CAS register number of 1H-Pyrazole,3-(4-nitrophenyl)- is 20583-31-7. It also can be called as 3-(4-Nitrophenyl)-1H-pyrazole and the IUPAC name about this chemical is 5-(4-nitrophenyl)-1H-pyrazole. The molecular formula about this chemical is C₉H₇N₃O₂and the molecular weight is 189.17.

Physical properties about 1H-Pyrazole,3-(4-nitrophenyl)- are: (1)ACD/LogP: 1.69; (2)ACD/LogD (pH 5.5): 1.69; (3)ACD/LogD (pH 7.4): 1.69; (4)ACD/BCF (pH 5.5): 11.35; (5)ACD/BCF (pH 7.4): 11.35; (6)ACD/KOC (pH 5.5): 198.09; (7)ACD/KOC (pH 7.4): 198.09; (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: 19.78x10^-24cm³; (16)Surface Tension: 63.5 dyne/cm; (17)Flash Point: 213.9 °C; (18)Enthalpy of Vaporization: 65.89 kJ/mol; (19)Boiling Point: 430 °C at 760 mmHg; (20)Vapour Pressure: 3.36E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc(c1ccnn1)cc2
(2)InChI: InChI=1/C9H7N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-6-10-11-9/h1-6H,(H,10,11)
(3)InChIKey: IPIYADCDDIUVPS-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C9H7N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-6-10-11-9/h1-6H,(H,10,11)
(5)Std. InChIKey: IPIYADCDDIUVPS-UHFFFAOYSA-N