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CAS No.: | 19532-38-8 |
---|---|
Name: | Ethyl 1-(4-nitrophenyl)-1H-pyrazole-3-carboxylate |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C12H11N3O4 |
Molecular Weight: | 261.2334 |
Synonyms: | 1H-Pyrazole-3-carboxylic acid, 1-(4-nitrophenyl)-, ethyl ester; |
Density: | 1.35 g/cm3 |
Boiling Point: | 410.1 °C at 760 mmHg |
Flash Point: | 201.8 °C |
PSA: | 89.94000 |
LogP: | 2.48040 |
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The Ethyl 1-(4-nitrophenyl)-1H-pyrazole-3-carboxylate, with the CAS registry number 19532-38-8, is also known as 1H-Pyrazole-3-carboxylic acid, 1-(4-nitrophenyl)-, ethyl ester. This chemical's molecular formula is C12H11N3O4 and molecular weight is 261.2334. What's more, its systematic name is Ethyl 1-(4-nitrophenyl)pyrazole-3-carboxylate.
Physical properties about Ethyl 1-(4-nitrophenyl)-1H-pyrazole-3-carboxylate are: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.76; (4)ACD/LogD (pH 7.4): 2.76; (5)#H bond acceptors: 7; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 89.94 Å2; (9)Index of Refraction: 1.618; (10)Molar Refractivity: 67.47 cm3; (11)Molar Volume: 192.5 cm3; (12)Polarizability: 26.74×10-24 cm3; (13)Surface Tension: 55.1 dyne/cm; (14)Density: 1.35 g/cm3; (15)Flash Point: 201.8 °C; (16)Enthalpy of Vaporization: 66.24 kJ/mol; (17)Boiling Point: 410.1 °C at 760 mmHg; (18)Vapour Pressure: 6.17E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1ccc(cc1)n2ccc(n2)C(=O)OCC
(2) InChI: InChI=1/C12H11N3O4/c1-2-19-12(16)11-7-8-14(13-11)9-3-5-10(6-4-9)15(17)18/h3-8H,2H2,1H3
(3) InChIKey: UAAUWEZLSGXQGC-UHFFFAOYAW