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| CAS No.: | 89434-04-8 |
|---|---|
| Name: | 4-FLUOROINDOLE-3-ACETONITRILE |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C10H7FN2 |
| Molecular Weight: | 174.177 |
| Synonyms: | 4-Fluoro-3-indoleacetonitrile; |
| Density: | 1.316 g/cm3 |
| Boiling Point: | 377.3 °C at 760 mmHg |
| Flash Point: | 182 °C |
| PSA: | 39.58000 |
| LogP: | 2.37308 |
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Specification
The 1H-Indole-3-acetonitrile,4-fluoro-, with the CAS registry number 89434-04-8, is also known as (4-Fluoro-1H-indol-3-yl)-acetonitrile. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C10H7FN2 and molecular weight is 174.174383. Its IUPAC name is called 2-(4-fluoro-1H-indol-3-yl)acetonitrile.
Physical properties of 1H-Indole-3-acetonitrile,4-fluoro-: (1)ACD/LogP: 1.43; (2)ACD/LogD (pH 5.5): 1.42; (3)ACD/LogD (pH 7.4): 1.42; (4)#H bond acceptors: 2; (5)#H bond donors: 1; (6)#Freely Rotating Bonds: 1; (7)Index of Refraction: 1.645; (8)Molar Refractivity: 47.98 cm3; (9)Molar Volume: 132.2 cm3; (10)Surface Tension: 56.5 dyne/cm; (11)Density: 1.316 g/cm3; (12)Flash Point: 182 °C; (13)Enthalpy of Vaporization: 62.5 kJ/mol; (14)Boiling Point: 377.3 °C at 760 mmHg; (15)Vapour Pressure: 6.83E-06 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-dimethylaminomethyl-4-fluoroindole and hydrocyanic acid; potassium salt. This reaction will need reagent DMF and solvent H2O. The reaction time is 1 hour. The yield is about 81.8%.
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Uses of 1H-Indole-3-acetonitrile,4-fluoro-: it can be used to produce 4-fluoroindol-3-ylacetic acid by heating. This reaction will need reagent 40percent aq. NaOH and solvent methanol with reaction time of 2 hours. The yield is about 87.6%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC2=C(C(=C1)F)C(=CN2)CC#N
(2)InChI: InChI=1S/C10H7FN2/c11-8-2-1-3-9-10(8)7(4-5-12)6-13-9/h1-3,6,13H,4H2
(3)InChIKey: IPYQJGRIWFMMMH-UHFFFAOYSA-N