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| CAS No.: | 6341-92-0 |
|---|---|
| Name: | 6-Chloroisatin |
| Article Data: | 48 |
| Molecular Structure: | |
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| Formula: | C8H4ClNO2 |
| Molecular Weight: | 181.578 |
| Synonyms: | 6-chloro-1H-indole-2,3-dione;3-[5-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-furyl]-4-methyl-benzoic acid;6-chloro-2,3-dihydro-1H-indole-2,3-dione (IM OCS); |
| EINECS: | 676-145-4 |
| Density: | 1.519 g/cm3 |
| Melting Point: | 262 °C |
| Appearance: | Orange Powder |
| PSA: | 46.17000 |
| LogP: | 1.61280 |
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Specification
The 6-Chloroisatin is an organic compound with the formula C8H4ClNO2. The systematic name of this chemical is 6-chloro-1H-indole-2,3-dione. With the CAS registry number 6341-92-0, it is also named as 1H-Indole-2,3-dione, 6-chloro-. The product's categories are Indane / Indanone and Derivatives; Indoles; Simple Indoles. In addition, the molecular weight is 181.58.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.57; (5)ACD/BCF (pH 5.5): 9.49; (6)ACD/BCF (pH 7.4): 9.16; (7)ACD/KOC (pH 5.5): 174.28; (8)ACD/KOC (pH 7.4): 168.16; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 37.38 Å2; (13)Index of Refraction: 1.626; (14)Molar Refractivity: 42.31 cm3; (15)Molar Volume: 119.5 cm3; (16)Polarizability: 16.77×10-24 cm3; (17)Surface Tension: 56.8 dyne/cm; (18)Density: 1.519 g/cm3.
Preparation of 6-Chloroisatin: It can be obtained by 3,3-dibromo-6-chloro-1,3-dihydro-indol-2-one. This reaction needs reagent H2O and solvent methanol by heating. The reaction time is 50 hours. The yield is 57%.
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Uses of 6-Chloroisatin: It can react with (2-methoxy-phenyl)-acetic acid to get 7-chloro-3-(2-methoxyphenyl)-2-oxo-1,2-dihydroquinoline-4-carboxylic acid. This reaction needs reagent sodium acetate at temperature of 200-230 °C. The reaction time is 50min. The yield is 54%.
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People can use the following data to convert to the molecule structure.
1. SMILES:Clc1ccc2c(c1)NC(=O)C2=O
2. InChI:InChI=1/C8H4ClNO2/c9-4-1-2-5-6(3-4)10-8(12)7(5)11/h1-3H,(H,10,11,12)
3. InChIKey:RVXLBLSGEPQBIO-UHFFFAOYAL