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CAS No.: | 110821-37-9 |
---|---|
Name: | Ethyl 5-chloro-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylate |
Molecular Structure: | |
Formula: | C12H10ClN3O4 |
Molecular Weight: | 295.68 |
Synonyms: | LogP |
Density: | 1.464 g/cm3 |
Melting Point: | 131-132°C |
Boiling Point: | 439.401 °C at 760 mmHg |
Flash Point: | 219.542 °C |
PSA: | 89.94000 |
LogP: | 3.13380 |
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This chemical is called Ethyl 5-chloro-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylate. With the molecular formula of C12H10ClN3O4, its molecular weight is 295.68. The CAS registry number of this chemical is 110821-37-9.
Other characteristics of the Ethyl 5-chloro-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylate can be summarised as followings: (1)ACD/LogP: 2.95; (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): 121; (6)ACD/BCF (pH 7.4): 121; (7)ACD/KOC (pH 5.5): 1079; (8)ACD/KOC (pH 7.4): 1079; (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: 1.633; (14)Molar Refractivity: 72.076 cm3; (15)Molar Volume: 201.902 cm3; (16)Polarizability: 28.573×10-24cm3; (17)Surface Tension: 56.517 dyne/cm; (18)Density: 1.464 g/cm3; (19)Flash Point: 219.542 °C; (20)Enthalpy of Vaporization: 69.635 kJ/mol; (21)Boiling Point: 439.401 °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)n2ncc(c2Cl)C(=O)OCC
2.InChI: InChI=1/C12H10ClN3O4/c1-2-20-12(17)10-7-14-15(11(10)13)8-3-5-9(6-4-8)16(18)19/h3-7H,2H2,1H3
3.InChIKey: DFONJFIUUOSJLQ-UHFFFAOYAE