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86491-51-2

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Basic Information
CAS No.: 86491-51-2
Name: 1-(2',4',6'-Trichlorophenyl)-3-(2'-chloro-5'-aminoanilino)-5-pyrazolone
Molecular Structure:
Molecular Structure of 86491-51-2 (1-(2',4',6'-Trichlorophenyl)-3-(2'-chloro-5'-aminoanilino)-5-pyrazolone)
Formula: C15H10Cl4N4O
Molecular Weight: 404.08
Synonyms: 1-(2,4,6-trichlorophenyl)-3-(2-chloro-5-aminoanilino)-5-pyrazolone
Density: 1.68 g/cm3
Boiling Point: 545.4 °C at 760 mmHg
Flash Point: 283.6 °C
PSA: 75.84000
LogP: 5.75920
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Specification

The 1-(2',4',6'-Trichlorophenyl)-3-(2'-chloro-5'-aminoanilino)-5-pyrazolone is an organic compound with the formula C15H10Cl4N4O. The systematic name of this chemical is 5-[(5-amino-2-chlorophenyl)amino]-2-(2,4,6-trichlorophenyl)-2,4-dihydro-3H-pyrazol-3-one. With the CAS registry number 86491-51-2, it is also named as 3H-Pyrazol-3-one, 5-((5-amino-2-chlorophenyl)amino)-2,4-dihydro-2-(2,4,6-trichlorophenyl)-.

Physical properties about 1-(2',4',6'-Trichlorophenyl)-3-(2'-chloro-5'-aminoanilino)-5-pyrazolone are: (1)ACD/LogP: 3.42; (2)ACD/LogD (pH 5.5): 3.42; (3)ACD/LogD (pH 7.4): 3.42; (4)ACD/BCF (pH 5.5): 232.22; (5)ACD/BCF (pH 7.4): 234.73; (6)ACD/KOC (pH 5.5): 1713.08; (7)ACD/KOC (pH 7.4): 1731.57; (8)#H bond acceptors: 5; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 39.15 Å2; (12)Index of Refraction: 1.724; (13)Molar Refractivity: 95.26 cm3; (14)Molar Volume: 240 cm3; (15)Polarizability: 37.76×10-24cm3; (16)Surface Tension: 61 dyne/cm; (17)Density: 1.68 g/cm3; (18)Flash Point: 283.6 °C; (19)Enthalpy of Vaporization: 82.42 kJ/mol; (20)Boiling Point: 545.4 °C at 760 mmHg; (21)Vapour Pressure: 5.95E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(N)cc1N/C3=N/N(c2c(Cl)cc(Cl)cc2Cl)C(=O)C3
(2)InChI: InChI=1/C15H10Cl4N4O/c16-7-3-10(18)15(11(19)4-7)23-14(24)6-13(22-23)21-12-5-8(20)1-2-9(12)17/h1-5H,6,20H2,(H,21,22)
(3)InChIKey: LDWDFXXBUGPHRO-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C15H10Cl4N4O/c16-7-3-10(18)15(11(19)4-7)23-14(24)6-13(22-23)21-12-5-8(20)1-2-9(12)17/h1-5H,6,20H2,(H,21,22)
(5)Std. InChIKey: LDWDFXXBUGPHRO-UHFFFAOYSA-N