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| CAS No.: | 399-52-0 |
|---|---|
| Name: | 5-Fluoroindole |
| Article Data: | 38 |
| Molecular Structure: | |
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|
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| Formula: | C8H6FN |
| Molecular Weight: | 135.141 |
| Synonyms: | Indole, 5-fluoro-;1H-Indole, 5-fluoro-;5-Fluoro-1H-indole; |
| EINECS: | 206-917-4 |
| Density: | 1.273 g/cm3 |
| Melting Point: | 45-48 °C(lit.) |
| Boiling Point: | 258 °C at 760 mmHg |
| Flash Point: | 109.9 °C |
| Appearance: | off-white crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 15.79000 |
| LogP: | 2.30700 |
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Specification
The IUPAC name 5-fluoro-1H-indole. With the CAS registry number 399-52-0, it is also named as 1H-Indole, 5-fluoro-. The product's categories are fluoro compounds; indoles oxindoles; indole / indoline / oxindole; indole and indoline; indoles and derivatives; indole series; simple indoles; chiral chemicals; building blocks; heterocyclic building blocks; fluorinated heterocyclic series. It is off-white crystalline powder which should be stored at the temperature of 2-8 °C.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.19; (4)ACD/LogD (pH 7.4): 2.19; (5)ACD/BCF (pH 5.5): 27.39; (6)ACD/BCF (pH 7.4): 27.39; (7)ACD/KOC (pH 5.5): 372.07; (8)ACD/KOC (pH 7.4): 372.07; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.646; (13)Molar Refractivity: 38.52 cm3; (14)Molar Volume: 106 cm3; (15)Polarizability: 15.27×10-24 cm3; (16)Surface Tension: 47 dyne/cm; (17)Enthalpy of Vaporization: 47.56 kJ/mol; (18)Vapour Pressure: 0.0226 mmHg at 25°C; (19)Exact Mass: 135.048427; (20)MonoIsotopic Mass: 135.048427; (21)Topological Polar Surface Area: 15.8; (22)Complexity: 126.
Preparation of 5-Fluoroindole: It can be obtained by 5-fluoro-indole-2-carboxylic acid. This reaction needs solvent quinoline by microwave. The reaction time is 12min. The yield is 96%.
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Uses of 5-Fluoroindole: It reacts with dimethyldisulfane to get 5-fluoro-(3-thiomethyl)-indole. This reaction needs reagent methylmagnesium bromide, zinc chloride and solvent diethyl ether. The yield is 55.5%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:c1cc2c(cc[nH]2)cc1F
2. InChI:InChI=1/C8H6FN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H
3. InChIKey:ODFFPRGJZRXNHZ-UHFFFAOYAN