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| CAS No.: | 17422-32-1 |
|---|---|
| Name: | 5-Chloroindole |
| Article Data: | 60 |
| Molecular Structure: | |
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|
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| Formula: | C8H6ClN |
| Molecular Weight: | 151.595 |
| Synonyms: | 5-chloro-1H-indole;1H-Indole, 5-chloro-;1H-Indole, 5-chloro- (9CI);5-Chloroindole99%;5-Chloro Indole; |
| EINECS: | 241-448-9 |
| Density: | 1.331 g/cm3 |
| Melting Point: | 69-71 °C(lit.) |
| Boiling Point: | 293 °C at 760 mmHg |
| Flash Point: | 158.9 °C |
| Appearance: | White to slightly greyish-green crystalline powder |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 22-24/25-36-26 |
| PSA: | 15.79000 |
| LogP: | 2.82130 |
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Specification
The CAS register number of 6-Chloroindole is 17422-32-1. It also can be called as 1H-Indole, 5-chloro- and the IUPAC name about this chemical is 5-chloro-1H-indole. The molecular formula about this chemical is C8H6ClN and the molecular weight is 151.59. It belongs to the following product categories, such as Indole; blocks; IndolesOxindoles; Indole/indoline/oxindole; Indole and Indoline; Indoles and derivatives; IndoleDerivative; Halides; Pyrroles & Indoles; Indoles; Simple Indoles; Pyrroles & Indoles; Halogenated Heterocycles; Heterocyclic Building Blocks; IndolesBuilding Blocks and so on. This chemical is stable under normal temperatures and pressures, you need avoid contact with Oxidizing agents. If you want to store this chemical, please keep it in a tightly closed container and store it in a cool, dry, well-ventilated area away from incompatible substances.
Physical properties about 6-Chloroindole are: (1)ACD/LogP: 2.93; (2)ACD/LogD (pH 5.5): 2.93; (3)ACD/LogD (pH 7.4): 2.93; (4)ACD/BCF (pH 5.5): 98.83; (5)ACD/BCF (pH 7.4): 98.83; (6)ACD/KOC (pH 5.5): 932.32; (7)ACD/KOC (pH 7.4): 932.32; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)Polar Surface Area: 4.93Å2; (11)Index of Refraction: 1.688; (12)Molar Refractivity: 43.42 cm3; (13)Molar Volume: 113.8 cm3; (14)Polarizability: 17.21x10-24cm3; (15)Surface Tension: 52.6 dyne/cm; (16)Enthalpy of Vaporization: 51.13 kJ/mol; (17)Boiling Point: 293 °C at 760 mmHg; (18)Vapour Pressure: 0.00309 mmHg at 25°C.
Preparation: this chemical can be prepared by 5-chloro-1-(toluene-4-sulfonyl)-indole. This reaction will need reagent 20percent aq. NaOH and solvent methanol. The reaction time is 12 hour(s) at heating. The yield is about 75%.
Uses of 6-Chloroindole: it can be used to produce 5-chloro-3-[2-(4-pyridyl)ethyl]indole with 4-vinyl-pyridine at heating. This reaction will need reagent acetic acid with reaction time of 5 hours. The yield is about 63%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed and it is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, you also need do not breathe dust and avoid contact with skin and eyes. In case of contact 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)ncc2
(2)InChI: InChI=1/C8H6ClN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H
(3)InChIKey: MYTGFBZJLDLWQG-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C8H6ClN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H
(5)Std. InChIKey: MYTGFBZJLDLWQG-UHFFFAOYSA-N