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91397-55-6

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Basic Information
CAS No.: 91397-55-6
Name: Ethyl 1-(4-nitrophenyl)-1H-pyrazole-4-carboxylate
Article Data: 1
Molecular Structure:
Molecular Structure of 91397-55-6 (Ethyl 1-(4-nitrophenyl)-1H-pyrazole-4-carboxylate)
Formula: C12H11N3O4
Molecular Weight: 261.2334
Synonyms: ETHYL 1-(4-NITROPHENYL)-1H-PYRAZOLE-4-CARBOXYLATE;1-(4-Nitro-phenyl)-1H-pyrazol-4-carbonsaeure-aethylester;1-(4-nitro-phenyl)-1H-pyrazole-4-carboxylic acid ethyl ester;1-<4-Nitro-phenyl>-pyrazol-4-carbonsaeure-aethylester;1H-Pyrazole-4-carboxylic acid,1-(4-nitrophenyl)-,ethyl ester;
Density: 1.356g/cm3
Melting Point: 189-191℃ (ethanol )
Boiling Point: 410.123 °C at 760 mmHg
Flash Point: 201.836 °C
PSA: 89.94000
LogP: 2.48040
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Specification

The Ethyl 1-(4-nitrophenyl)-1H-pyrazole-4-carboxylate, with CAS registry number 91397-55-6, has the systematic name of ethyl 1-(4-nitrophenyl)-1H-pyrazole-4-carboxylate. And the chemical formula of this chemical is C12H11N3O4.

Physical properties of Ethyl 1-(4-nitrophenyl)-1H-pyrazole-4-carboxylate: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 74; (6)ACD/BCF (pH 7.4): 74; (7)ACD/KOC (pH 5.5): 755; (8)ACD/KOC (pH 7.4): 755; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 89.94 Å2; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 67.475 cm3; (15)Molar Volume: 192.588 cm3; (16)Polarizability: 26.749×10-24cm3; (17)Surface Tension: 55.111 dyne/cm; (18)Density: 1.356 g/cm3; (19)Flash Point: 201.836 °C; (20)Enthalpy of Vaporization: 66.24 kJ/mol; (21)Boiling Point: 410.123 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccc(cc1)n2cc(cn2)C(=O)OCC
(2)InChI: InChI=1/C12H11N3O4/c1-2-19-12(16)9-7-13-14(8-9)10-3-5-11(6-4-10)15(17)18/h3-8H,2H2,1H3
(3)InChIKey: SPSMLLFJVBIDTK-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C12H11N3O4/c1-2-19-12(16)9-7-13-14(8-9)10-3-5-11(6-4-10)15(17)18/h3-8H,2H2,1H3
(5)Std. InChIKey: SPSMLLFJVBIDTK-UHFFFAOYSA-N