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| CAS No.: | 15362-40-0 |
|---|---|
| Name: | 1-(2,6-Dichlorophenyl)indolin-2-one |
| Molecular Structure: | |
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| Formula: | C14H9Cl2NO |
| Molecular Weight: | 278.138 |
| Synonyms: | 2-Indolinone,1-(2,6-dichlorophenyl)- (8CI);1-(2,6-Dichlorophenyl)-2-indolinone;1-(2,6-Dichlorophenyl)oxindole;N-(2,6-Dichlorophenyl)-2-indolinone;NSC 621845; |
| EINECS: | 239-399-3 |
| Density: | 1.432 g/cm3 |
| Melting Point: | 115-119°C |
| Boiling Point: | 488.6 ºC at 760 mmHg |
| Flash Point: | 249.3 ºC |
| Safety: | 24/25 |
| PSA: | 20.31000 |
| LogP: | 4.27920 |
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- 83281-94-1
1-(2,6-dichlorophenyl)-3-(methylthio)oxindole
- 15362-40-0
1-(2,6-dichlorophenyl)indolin-2-one
| Conditions | Yield |
|---|---|
| With zinc In acetic acid for 4h; Heating; | 97% |
- 15307-86-5
[2-(2,6-dichloroanilino)phenyl]acetic acid
- 15362-40-0
1-(2,6-dichlorophenyl)indolin-2-one
| Conditions | Yield |
|---|---|
| With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 0.5h; | 94% |
| With thionyl chloride In dichloromethane; ethyl acetate at 50℃; for 2h; Concentration; Temperature; | 92% |
| With hydrogenchloride In acetonitrile at 78.85℃; for 5h; Rate constant; Kinetics; Mechanism; energy data: ΔH(activ.), ΔS(activ.); ΔE(activ.)var. amount of acetonitrile, var. temp.; |
- 2916-31-6
2,2-dimethyl-1,3-dioxolane
- 15307-86-5
[2-(2,6-dichloroanilino)phenyl]acetic acid
A
- 15362-40-0
1-(2,6-dichlorophenyl)indolin-2-one
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid In ethanol Cyclization; | A n/a B 93% |
- 15307-93-4
N-phenyl-2,6-dichloroaniline
- 79-04-9
chloroacetyl chloride
- 15362-40-0
1-(2,6-dichlorophenyl)indolin-2-one
| Conditions | Yield |
|---|---|
| Stage #1: N-phenyl-2,6-dichloroaniline; chloroacetyl chloride at 100℃; for 3h; Stage #2: With aluminum (III) chloride at 100℃; for 1h; Temperature; | 89% |
- 126-39-6
2-ethyl-2-methyl-1,3-dioxolane
- 15307-86-5
[2-(2,6-dichloroanilino)phenyl]acetic acid
A
- 15362-40-0
1-(2,6-dichlorophenyl)indolin-2-one
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid In ethanol Cyclization; | A n/a B 84% |
- 15307-79-6
diclofenac sodium
- 15362-40-0
1-(2,6-dichlorophenyl)indolin-2-one
| Conditions | Yield |
|---|---|
| With sodium hydride; Phenoxyacetyl chloride In tetrahydrofuran for 18h; Inert atmosphere; | 84% |
| Stage #1: diclofenac sodium With hydrogenchloride; water for 0.166667h; Stage #2: With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In tetrahydrofuran for 3h; | 47% |
| With sodium hydroxide In water at 123℃; for 0.5h; pH=8.41; Activation energy; Kinetics; Product distribution; Further Variations:; pH-values; Temperatures; | 1.7% |
- 3644-56-2
2-chloro-N-(2,6-dichlorophenyl)acetamide
- 15362-40-0
1-(2,6-dichlorophenyl)indolin-2-one
| Conditions | Yield |
|---|---|
| With aluminium trichloride 1.) 145-150 deg C, 2.) 162-168 deg C, 2 h; | 81.3% |
- 15362-40-0
1-(2,6-dichlorophenyl)indolin-2-one
| Conditions | Yield |
|---|---|
| With quinoline for 1h; Heating; | 78% |
- 15308-01-7
2-chloro-N-(2',6'-dichlorophenyl)-N-phenylacetamide
- 15362-40-0
1-(2,6-dichlorophenyl)indolin-2-one
| Conditions | Yield |
|---|---|
| With aluminium trichloride at 160℃; for 2h; | 75.4% |
| With aluminum (III) chloride at 160℃; for 2h; | 62% |
| With aluminum (III) chloride at 160℃; for 2h; | |
| With triethylamine hydrochloride-aluminum trichloride at 20 - 60℃; for 4.5h; Reagent/catalyst; |
- 15307-86-5
[2-(2,6-dichloroanilino)phenyl]acetic acid
- 100-79-8
(R,S)-2,2-dimethyl-1,3-dioxolane-4-methanol
A
- 15362-40-0
1-(2,6-dichlorophenyl)indolin-2-one
B
- 1528769-06-3
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(2-((2,6-dichlorophenyl)amino)phenyl)acetate
| Conditions | Yield |
|---|---|
| With dmap; dicyclohexyl-carbodiimide In dichloromethane at 0℃; for 2h; | A 21% B 74% |
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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%.
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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%.
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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. |