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1H-Pyrazole-3-carbonitrile,5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]- (120068-79-3)

Identification
Name:1H-Pyrazole-3-carbonitrile,5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-
Synonyms:1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-cyano-5-aminopyrazole;5-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyanopyrazole;5-Amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole;
CAS:120068-79-3
Molecular Formula: C11H5Cl2F3N4
Molecular Weight: 321.09
InChI: InChI=1/C11H5Cl2F3N4/c12-7-1-5(11(14,15)16)2-8(13)10(7)20-9(18)3-6(4-17)19-20/h1-3H,18H2
Molecular Structure: (C11H5Cl2F3N4) 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-cyano-5-aminopyrazole;5-Amino-1-(2,6-dichloro-4-trifluo...
Properties
Density:1.65 g/cm3
Refractive index:1.62
Water Solubility:Soluble in methanol, ethanol, acetone, dichloroethane and ethyl acetate
Solubility:Soluble in methanol, ethanol, acetone, dichloroethane and ethyl acetate
Appearance:solid powder
Specification:

The IUPAC name of 1H-Pyrazole-3-carbonitrile,5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]- is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile. With the CAS registry number 120068-79-3, it is also named as 5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole. The pure product is white crystalline solid and the industrial product is light brown solid which is soluble in methanol, ethanol, acetone, dichloroethane and ethyl acetate. In addition, this chemical is used as fipronil insecticide intermediates.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.13; (4)ACD/LogD (pH 7.4): 3.13; (5)ACD/BCF (pH 5.5): 140.96; (6)ACD/BCF (pH 7.4): 140.96; (7)ACD/KOC (pH 5.5): 1202.09; (8)ACD/KOC (pH 7.4): 1202.09; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.62; (13)Molar Refractivity: 68.32 cm3; (14)Molar Volume: 194.4 cm3; (15)Polarizability: 27.08×10-24 cm3; (16)Surface Tension: 47.5 dyne/cm; (17)Enthalpy of Vaporization: 68.88 kJ/mol; (18)Vapour Pressure: 1.06E-07 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 3; (21)Exact Mass: 319.984336; (22)MonoIsotopic Mass: 319.984336; (23)Topological Polar Surface Area: 67.6; (24)Heavy Atom Count: 20; (25)Complexity: 398.

Preparation of 1H-Pyrazole-3-carbonitrile,5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-: It can be obtained by 2,6-dichloro-4-trifluoromethyl aniline which is diazotizated to get diazonium salt. The diazonium salt condensates with ethyl dicyanopropionate and then through ring formation to obtained the product.

People can use the following data to convert to the molecule structure. 
1. SMILES: FC(F)(F)c2cc(Cl)c(n1nc(C#N)cc1N)c(Cl)c2;
2. InChI: InChI=1/C11H5Cl2F3N4/c12-7-1-5(11(14,15)16)2-8(13)10(7)20-9(18)3-6(4-17)19-20/h1-3H,18H2.

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