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CAS No.: | 4105-90-2 |
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Name: | 3-Ethoxy-1-(4-nitrophenyl)-2-pyrazolin-5-one |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C11H11N3O4 |
Molecular Weight: | 249.226 |
Synonyms: | 2-Pyrazolin-5-one,3-ethoxy-1-(p-nitrophenyl)- (7CI,8CI);5-Ethoxy-2,4-dihydro-2-(4-nitrophenyl)-3H-pyrazol-3-one; |
EINECS: | 223-882-0 |
Density: | 1.41 g/cm3 |
Melting Point: | 142 °C |
Boiling Point: | 390.8 °C at 760 mmHg |
Flash Point: | 190.1 °C |
Appearance: | White to off-white solid. |
Safety: | 24/25 |
PSA: | 87.72000 |
LogP: | 1.70530 |
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The 3-Ethoxy-1-(4-nitrophenyl)-2-pyrazolin-5-one with the CAS number 4105-90-2 is also called 3H-Pyrazol-3-one,5-ethoxy-2,4-dihydro-2-(4-nitrophenyl)-. The IUPAC name is 5-ethoxy-2-(4-nitrophenyl)-4H-pyrazol-3-one. Its molecular formula is C11H11N3O4. The EINECS registry number is 223-882-0. While using this chemical, you should avoid it contact with skin and eyes.
The properties of the 3-Ethoxy-1-(4-nitrophenyl)-2-pyrazolin-5-one are: (1)ACD/LogP: 1.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.15; (4)ACD/LogD (pH 7.4): 1.15; (5)ACD/BCF (pH 5.5): 4.4; (6)ACD/BCF (pH 7.4): 4.4; (7)ACD/KOC (pH 5.5): 100.47; (8)ACD/KOC (pH 7.4): 100.48; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 87.72Å2; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 62.86 cm3; (15)Molar Volume: 176.4 cm3; (16)Polarizability: 24.92×10-24cm3; (17)Surface Tension: 57.5 dyne/cm; (18)Enthalpy of Vaporization: 64.03 kJ/mol; (19)Vapour Pressure: 2.59×10-6 mmHg at 25°C.
Uses: This chemical can react with propan-2-one to prepare 5-ethoxy-4-isopropylidene-2-(4-nitro-phenyl)-2,4-dihydro-pyrazol-3-one. This reaction needs heating. The yield is 79%.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc(N1/N=C(/OCC)CC1=O)cc2
(2)InChI: InChI=1/C11H11N3O4/c1-2-18-10-7-11(15)13(12-10)8-3-5-9(6-4-8)14(16)17/h3-6H,2,7H2,1H3
(3)InChIKey: XWXGLGWXBJDMPT-UHFFFAOYAC