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866838-08-6

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Basic Information
CAS No.: 866838-08-6
Name: Ethyl 5-amino-1-(4-nitrophenyl)-1H-pyrazole-3-carboxylate
Molecular Structure:
Molecular Structure of 866838-08-6 (Ethyl 5-amino-1-(4-nitrophenyl)-1H-pyrazole-3-carboxylate)
Formula: C12H12N4O4
Molecular Weight: 276.252
Synonyms: ethyl 5-amino-1-(4-nitrophenyl)-1H-pyrazole-3-carboxylate;5-AMINO-1-(4-NITROPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER;
Density: 1.459 g/cm3
Boiling Point: 492.283 °C at 760 mmHg
Flash Point: 251.524 °C
PSA: 115.96000
LogP: 2.64380
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Specification

The Ethyl 5-amino-1-(4-nitrophenyl)-1H-pyrazole-3-carboxylate is an organic compound with the formula C12H12N4O4. With the CAS registry number 866838-08-6, the systematic name of this chemical is ethyl 5-amino-1-(4-nitrophenyl)pyrazole-3-carboxylate.

Physical properties about Ethyl 5-amino-1-(4-nitrophenyl)-1H-pyrazole-3-carboxylate are: (1)ACD/LogP: 1.82; (2)ACD/LogD (pH 5.5): 1.822; (3)ACD/LogD (pH 7.4): 1.822; (4)ACD/BCF (pH 5.5): 14.283; (5)ACD/BCF (pH 7.4): 14.283; (6)ACD/KOC (pH 5.5): 233.476; (7)ACD/KOC (pH 7.4): 233.477; (8)#H bond acceptors: 8; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 115.96 Å2; (12)Index of Refraction: 1.654; (13)Molar Refractivity: 69.39 cm3; (14)Molar Volume: 189.371 cm3; (15)Polarizability: 27.508×10-24cm3; (16)Surface Tension: 62.24 dyne/cm; (17)Density: 1.459 g/cm3; (18)Flash Point: 251.524 °C; (19)Enthalpy of Vaporization: 75.918 kJ/mol; (20)Boiling Point: 492.283 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1cc(n(n1)c2ccc(cc2)[N+](=O)[O-])N
(2)InChI: InChI=1/C12H12N4O4/c1-2-20-12(17)10-7-11(13)15(14-10)8-3-5-9(6-4-8)16(18)19/h3-7H,2,13H2,1H3
(3)InChIKey: SNKCFASFYYFHDA-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C12H12N4O4/c1-2-20-12(17)10-7-11(13)15(14-10)8-3-5-9(6-4-8)16(18)19/h3-7H,2,13H2,1H3
(5)Std. InChIKey: SNKCFASFYYFHDA-UHFFFAOYSA-N