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| CAS No.: | 17630-76-1 |
|---|---|
| Name: | 5-Chloroisatin |
| Article Data: | 117 |
| Molecular Structure: | |
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| Formula: | C8H4ClNO2 |
| Molecular Weight: | 181.578 |
| Synonyms: | 5-Chlorisatin;5-Chlorisatide;5-chloroindoline-2,3-dione;1H-Indole-2,3-dione, 5-chloro- (9CI);1H-Indole-2,3-dione, 5-chloro-;5-chloro-1H-indole-2,3-dione; |
| EINECS: | 241-614-0 |
| Density: | 1.519g/cm3 |
| Melting Point: | 254-258 °C(lit.) |
| Solubility: | insoluble |
| Appearance: | pale yellow to reddish or yellow-brownish powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 46.17000 |
| LogP: | 1.61280 |
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Specification
The 5-Chloroisatin, with the CAS registry number 17630-76-1 and EINECS registry number 241-614-0, has the systematic name of 5-chloro-1H-indole-2,3-dione. It is a kind of pale yellow to reddish or yellow-brownish powder, and belongs to the product categories of Indane/Indanone and Derivatives. And the molecular formula of this chemical is C8H4ClNO2. What's more, it is usually used as homogeneous catalyst in the cyclopropanation of olefins and enol ethers.
The physical properties of 5-Chloroisatin are as followings: (1)ACD/LogP: 1.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.15; (4)ACD/LogD (pH 7.4): 1.13; (5)ACD/BCF (pH 5.5): 4.43; (6)ACD/BCF (pH 7.4): 4.2; (7)ACD/KOC (pH 5.5): 101.04; (8)ACD/KOC (pH 7.4): 95.82; (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: 16.77×10-24cm3; (17)Surface Tension: 56.8 dyne/cm; (18)Density: 1.519 g/cm3.
Uses of 5-Chloroisatin: It can react with 1-thiophen-2-yl-ethanone to produce 6-chloro-2-thiophen-2-yl-quinoline-4-carboxylic acid. This reaction will need reagents NaOH and water. The reaction time is 2 hours with heating, and the yield is about 82%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc2c(cc1)NC(=O)C2=O
(2)InChI: InChI=1/C8H4ClNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
(3)InChIKey: XHDJYQWGFIBCEP-UHFFFAOYAU