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| CAS No.: | 7147-14-0 |
|---|---|
| Name: | 3-CYANO-5-NITROINDOLE |
| Molecular Structure: | |
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| Formula: | C9H5N3O2 |
| Molecular Weight: | 187.158 |
| Synonyms: | 5-Nitro-1H-indole-3-carbonitrile;3-Cyano-5-nitroindole; |
| Density: | 1.48 g/cm3 |
| Melting Point: | 186-190oC |
| Boiling Point: | 452.9 °C at 760 mmHg |
| Flash Point: | 227.7 °C |
| PSA: | 85.40000 |
| LogP: | 2.47098 |
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Specification
The 1H-Indole-3-carbonitrile,5-nitro-, with the CAS registry number 7147-14-0, is also known as 3-Cyano-5-nitroindole. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C9H5N3O2 and molecular weight is 187.15. What's more, its IUPAC name is 5-nitro-1H-indole-3-carbonitrile.
Physical properties of 1H-Indole-3-carbonitrile,5-nitro- are: (1)ACD/LogP: 2.71; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 74.54 Å2; (7)Index of Refraction: 1.703; (8)Molar Refractivity: 48.83 cm3; (9)Molar Volume: 125.8 cm3; (10)Polarizability: 19.35×10-24cm3; (11)Surface Tension: 79.8 dyne/cm; (12)Density: 1.48 g/cm3; (13)Flash Point: 227.7 °C; (14)Enthalpy of Vaporization: 71.21 kJ/mol; (15)Boiling Point: 452.9 °C at 760 mmHg; (16)Vapour Pressure: 2.17E-08 mmHg at 25°C.
Preparation: this chemical can be prepared by 5-nitro-1H-indole-3-carboxamide at the ambient temperature. It will need reagents Et3N, trifluoroacetic anhydride (TFAA) and solvent dioxane. The yield is about 46%.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cc2c(cc1)ncc2C#N
(2)Std. InChI: InChI=1S/C9H5N3O2/c10-4-6-5-11-9-2-1-7(12(13)14)3-8(6)9/h1-3,5,11H
(3)Std. InChIKey: AKLPDARNWZLNPV-UHFFFAOYSA-N