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| CAS No.: | 6146-52-7 |
|---|---|
| Name: | 5-Nitroindole |
| Article Data: | 49 |
| Molecular Structure: | |
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|
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| Formula: | C8H6N2O2 |
| Molecular Weight: | 162.148 |
| Synonyms: | 1H-Indole, 5-nitro-;5-Nitro-1H-indole;1H-Indole, 5-nitro- (9CI); |
| EINECS: | 228-153-0 |
| Density: | 1.425 g/cm3 |
| Melting Point: | 141-143 °C |
| Boiling Point: | 362.6 °C at 760 mmHg |
| Flash Point: | 173.1 °C |
| Appearance: | Yellow-green cyrstalline solid |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 22-41 |
| Safety: | 26-39-45-36/37 |
| PSA: | 61.61000 |
| LogP: | 2.59930 |
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Specification
The 5-Nitroindole, with the CAS registry number 6146-52-7, is also known as Indole, 5-nitro-. It belongs to the product categories of Blocks; Indoles Oxindoles; Nitro Compounds; Indole/Indoline/Oxindole; Indole Derivative; Indole and Indoline; Indoles and Derivatives; Indole Derivative; Pyrroles & Indoles; Indole; Indoles; Indole Derivatives; Functional Materials; Organic Nonlinear Optical Materials; Simple Indoles; Pyrroles & Indoles; Indoles Photonic and Optical Materials; Building Blocks; Heterocyclic Building Blocks; NLO Chromophores and Intermediates; Non-Linear Optical (NLO) Materials. Its EINECS registry number is 228-153-0. This chemical's molecular formula is C8H6N2O2 and molecular weight is 162.14544. Its IUPAC name is called 5-nitro-1H-indole. What's more, this chemical's classification code is Mutation Data. The product should be sealed and stored in cool and dry place.
Physical properties of 5-Nitroindole: (1)ACD/LogP: 2.52; (2)ACD/LogD (pH 5.5): 2.515; (3)ACD/LogD (pH 7.4): 2.515; (4)ACD/BCF (pH 5.5): 48.005; (5)ACD/BCF (pH 7.4): 48.005; (6)ACD/KOC (pH 5.5): 556.004; (7)ACD/KOC (pH 7.4): 556.004; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.723; (12)Molar Refractivity: 45.074 cm3; (13)Molar Volume: 113.713 cm3; (14)Surface Tension: 67.712 dyne/cm; (15)Density: 1.426 g/cm3; (16)Flash Point: 173.107 °C; (17)Enthalpy of Vaporization: 58.463 kJ/mol; (18)Boiling Point: 362.621 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.
Preparation of 5-Nitroindole: this chemical can be prepared by 1-vinyl-pyrrolidin-2-one and 2-bromo-4-nitro-aniline. This reaction will need reagent triethylamine, catalysts palladium(II)acetate, tri-o-tolylphoshine and solvent acetonitrile . The reaction time is 20 hours with reaction temperature of 100 °C. The yield is about 52%.
Uses of 5-Nitroindole: it can be used to produce indol-5-ylamine at temperature of 40 °C. This reaction is a kind of Hydrogenation. It will need reagent H2, catalyst Pd/C and solvent ethanol with reaction time of 6 hours. The yield is about 98%.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC2=C(C=CN2)C=C1[N+](=O)[O-]
(2)InChI: InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H
(3)InChIKey: OZFPSOBLQZPIAV-UHFFFAOYSA-N