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1-(2,6-Dichlorophenyl)-2-indolinone

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Name

1-(2,6-Dichlorophenyl)-2-indolinone

EINECS
CAS No. 172371-96-9 Density 1.525g/cm3
PSA 72.80000 LogP 3.41130
Solubility Melting Point
Formula C18H16Cl2N2O3 Boiling Point 616 °C at 760 mmHg
Molecular Weight 278.13 Flash Point 326.4 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 172371-96-9 (1-(2,6-Dichlorophenyl)-2-indolinone) Hazard Symbols
Synonyms

1-(2,6-DICHLOROPHENYL)-2-INDOLINONE

 

1-(2,6-Dichlorophenyl)-2-indolinone Specification

The 1-(2,6-Dichlorophenyl)-2-indolinone is an organic compound with the formula C14H9Cl2NO. The IUPAC name of this chemical is 1-(2,6-dichlorophenyl)-3H-indol-2-one. With the CAS registry number 15362-40-0, it is also named as 1,3-Dihydro-1-(2,6-dichlorophenyl)-2H-indol-2-one. The classification code is Drug / Therapeutic Agent.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.00; (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): 112.37; (6)ACD/BCF (pH 7.4): 112.37; (7)ACD/KOC (pH 5.5): 1022.02; (8)ACD/KOC (pH 7.4): 1022.02; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.66; (13)Molar Refractivity: 71.74 cm3; (14)Molar Volume: 194.1 cm3; (15)Polarizability: 28.44×10-24 cm3; (16)Surface Tension: 56.3 dyne/cm; (17)Enthalpy of Vaporization: 75.47 kJ/mol; (18)Vapour Pressure: 1.07E-09 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 2; (21)Exact Mass: 277.006119; (22)MonoIsotopic Mass: 277.006119; (23)Topological Polar Surface Area: 20.3; (24)Heavy Atom Count: 18; (25)Complexity: 326.

Preparation of 1-(2,6-Dichlorophenyl)-2-indolinone: It can be obtained by 2-chloro-N-(2',6'-dichlorophenyl)-N-phenylacetamide. This reaction needs reagent AlCl3 at temperature of 160 °C. The reaction time is 2 hours. The yield is 75.4%.

Uses of 1-(2,6-Dichlorophenyl)-2-indolinone: It is used as intermediates for drug diclofenac. And it also can react with 6-methoxy-2,3,4,5-tetrahydro-pyridine to get 1-(2,6-dichlorophenyl)-3-(piperidin-2-ylidene)indolin-2-one. This condensation reaction reacts by heating. The reaction time is 1.75 hours. The yield is 93.8%.

People can use the following data to convert to the molecule structure.
1. SMILES:Clc1cccc(Cl)c1N3c2ccccc2CC3=O
2. InChI:InChI=1/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2 
3. InChIKey:JCICIFOYVSPMHG-UHFFFAOYAO

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 unreported 1200mg/kg (1200mg/kg)   Pharmaceutical Chemistry Journal Vol. 21, Pg. 275, 1987.

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