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3H-Pyrazol-3-one,2-(4-chlorophenyl)-2,4-dihydro-5-methyl- (13024-90-3)

Identification
Name:3H-Pyrazol-3-one,2-(4-chlorophenyl)-2,4-dihydro-5-methyl-
Synonyms:2-Pyrazolin-5-one,1-(p-chlorophenyl)-3-methyl- (8CI);1-(4-Chlorophenyl)-3-methyl-4,5-dihydropyrazole-5-one;1-(4-Chlorophenyl)-3-methyl-5-pyrazolone;3-Methyl-1-(4-chlorophenyl)-5-pyrazolone;2-(4-chlorophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one;3H-pyrazol-3-one, 2-(4-chlorophenyl)-2,4-dihydro-5-methyl-;1-(4-chlorophenyl)-3-methyl-1H-pyrazol-5(4H)-one;1-(4-Chlorophenyl)-3-methyl-5-pyrazolone;
CAS:13024-90-3
EINECS: 235-884-9
Molecular Formula: C10H9ClN2O
Molecular Weight: 208.64
InChI: InChI=1/C10H9ClN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-5H,6H2,1H3
Molecular Structure: (C10H9ClN2O) 2-Pyrazolin-5-one,1-(p-chlorophenyl)-3-methyl- (8CI);1-(4-Chlorophenyl)-3-methyl-4,5-dihydropyrazole...
Properties
Density:1.306 g/cm3
Refractive index:1.625
Appearance:Light yellow crystalline powder
Specification:

The 1-(4-Chlorophenyl)-3-methyl-2-pyrazolin-5-one, with the CAS registry number 13024-90-3 and EINECS registry number 235-884-9, has the systematic name of 2-(4-chlorophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one. It belongs to the product category of Intermediates of Dyes and Pigments. And the molecular formula of the chemical is C10H9ClN2O.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.03; (4)ACD/LogD (pH 7.4): 1.03; (5)ACD/BCF (pH 5.5): 3.58; (6)ACD/BCF (pH 7.4): 3.58; (7)ACD/KOC (pH 5.5): 86.66; (8)ACD/KOC (pH 7.4): 86.67; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 32.67 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 55.8 cm3; (15)Molar Volume: 157.7 cm3; (16)Polarizability: 22.12×10-24cm3; (17)Surface Tension: 46.4 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 185.3 °C; (20)Enthalpy of Vaporization: 63.12 kJ/mol; (21)Boiling Point: 382.8 °C at 760 mmHg; (22)Vapour Pressure: 4.62E-06 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc2ccc(N1/N=C(\CC1=O)C)cc2
(2)InChI: InChI=1/C10H9ClN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-5H,6H2,1H3
(3)InChIKey: WHIXQFSPEDIMGL-UHFFFAOYAH

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